[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate

C148H162ClN23O34S7 — CID 91220670

About [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate

[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate (PubChem CID 91220670) has the molecular formula C148H162ClN23O34S7 and a molecular weight of 3066.97 g/mol. Its IUPAC name is [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate
• PubChem CID: 91220670
• Molecular Formula: C148H162ClN23O34S7
• Molecular Weight: 3066.97 g/mol
• Exact Mass: 3063.94
• IUPAC Name: [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate
• SMILES: CCN(C(=O)c1cc(OC(C)=O)c2ccccc2c1O)c1ccc(NS(C)(=O)=O)cc1.CCNC(=O)c1cc(Oc2ccc(C(=O)NCCCOc3ccc(C)cc3C)cc2)c2c(C=O)cccc2c1O.CN(C)C(=O)Oc1c(OS(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3NS(C)(=O)=O)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC.[C-]#[N+]c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccc1Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2c(NS(C)(=O)=O)cccc12
• InChI: InChI=1S/C38H37N5O9S2.C33H49N7O5S.C32H32N2O6.C23H22ClN7O8S3.C22H22N2O6S/c1-7-31(51-32-16-14-22(2)18-23(32)3)38(46)40-25-15-17-33(29(20-25)39-4)52-34-21-30(36(44)35-27(34)12-9-13-28(35)43-54(6,49)50)41-37(45)24-10-8-11-26(19-24)42-53(5,47)48;1-7-9-11-13-15-19-23-39(24-20-16-14-12-10-8-2)33(42)45-32-28(34-3)27(31(41)38(4)5)30-35-29(36-40(30)32)25-21-17-18-22-26(25)37-46(6,43)44;1-4-33-32(38)26-18-28(29-23(19-35)7-5-8-25(29)30(26)36)40-24-12-10-22(11-13-24)31(37)34-15-6-16-39-27-14-9-20(2)17-21(27)3;1-30(2)23(32)38-22-19(39-40(33)15-8-6-14(7-9-15)28-41(3,34)35)17(12-25)21-26-20(27-31(21)22)16-11-13(24)5-10-18(16)29-42(4,36)37;1-4-24(16-11-9-15(10-12-16)23-31(3,28)29)22(27)19-13-20(30-14(2)25)17-7-5-6-8-18(17)21(19)26/h8-21,31,42-44H,7H2,1-3,5-6H3,(H,40,46)(H,41,45);17-18,21-22,37H,7-16,19-20,23-24H2,1-2,4-6H3,(H,35,36);5,7-14,17-19,36H,4,6,15-16H2,1-3H3,(H,33,38)(H,34,37);5-11,28-29H,1-4H3,(H,26,27);5-13,23,26H,4H2,1-3H3
• InChIKey: JNNNJLCALAUYGH-UHFFFAOYSA-N
• XLogP: 26.76
• TPSA: 759.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 58
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3066.97
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate?

The IUPAC name of [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate (CID 91220670) is [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate.

What is the SMILES notation for [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate?

The canonical SMILES for [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate is CCN(C(=O)c1cc(OC(C)=O)c2ccccc2c1O)c1ccc(NS(C)(=O)=O)cc1.CCNC(=O)c1cc(Oc2ccc(C(=O)NCCCOc3ccc(C)cc3C)cc2)c2c(C=O)cccc2c1O.CN(C)C(=O)Oc1c(OS(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3NS(C)(=O)=O)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC.[C-]#[N+]c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccc1Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2c(NS(C)(=O)=O)cccc12.

What is the InChIKey of [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate?

The InChIKey is JNNNJLCALAUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O9S2.C33H49N7O5S.C32H32N2O6.C23H22ClN7O8S3.C22H22N2O6S/c1-7-31(51-32-16-14-22(2)18-23(32)3)38(46)40-25-15-17-33(29(20-25)39-4)52-34-21-30(36(44)35-27(34)12-9-13-28(35)43-54(6,49)50)41-37(45)24-10-8-11-26(19-24)42-53(5,47)48;1-7-9-11-13-15-19-23-39(24-20-16-14-12-10-8-2)33(42)45-32-28(34-3)27(31(41)38(4)5)30-35-29(36-40(30)32)25-21-17-18-22-26(25)37-46(6,43)44;1-4-33-32(38)26-18-28(29-23(19-35)7-5-8-25(29)30(26)36)40-24-12-10-22(11-13-24)31(37)34-15-6-16-39-27-14-9-20(2)17-21(27)3;1-30(2)23(32)38-22-19(39-40(33)15-8-6-14(7-9-15)28-41(3,34)35)17(12-25)21-26-20(27-31(21)22)16-11-13(24)5-10-18(16)29-42(4,36)37;1-4-24(16-11-9-15(10-12-16)23-31(3,28)29)22(27)19-13-20(30-14(2)25)17-7-5-6-8-18(17)21(19)26/h8-21,31,42-44H,7H2,1-3,5-6H3,(H,40,46)(H,41,45);17-18,21-22,37H,7-16,19-20,23-24H2,1-2,4-6H3,(H,35,36);5,7-14,17-19,36H,4,6,15-16H2,1-3H3,(H,33,38)(H,34,37);5-11,28-29H,1-4H3,(H,26,27);5-13,23,26H,4H2,1-3H3.

What are the key properties of [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate?

[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate has a molecular weight of 3066.97 g/mol, XLogP of 26.76, 58 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide;4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate is sourced from PubChem (CID 91220670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).