[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C77H87Cl3N24O16S4 — CID 158987017

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCCn1nnc(-c2ccc(NS(C)(=O)=O)c(C)n2)c1NC(=O)O[C@H](C)c1ccccc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1Cl.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H25ClN6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-5-12-28-20(24-21(29)32-14(3)15-8-6-7-9-16(15)22)19(25-27-28)18-11-10-17(13(2)23-18)26-33(4,30)31;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-12-15(23-30(4,27)28)10-11-16(20-12)17-18(25(3)24-22-17)21-19(26)29-13(2)14-8-6-5-7-9-14;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28/h6-11,14,26H,5,12H2,1-4H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);5-11,13,23H,1-4H3,(H,21,26);4-11,23H,1-3H3,(H,21,26)/t14-;12-;13-;11-/m1111/s1
InChIKeyJPRSCVBMLGSFNA-BXZTWZBDSA-N
MW1839.32 g/mol
LogP13.99
Rot. Bonds26

About [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158987017) has the molecular formula C77H87Cl3N24O16S4 and a molecular weight of 1839.32 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158987017
Molecular FormulaC77H87Cl3N24O16S4
Molecular Weight1839.32 g/mol
Exact Mass1836.47
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCCn1nnc(-c2ccc(NS(C)(=O)=O)c(C)n2)c1NC(=O)O[C@H](C)c1ccccc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1Cl.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H25ClN6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-5-12-28-20(24-21(29)32-14(3)15-8-6-7-9-16(15)22)19(25-27-28)18-11-10-17(13(2)23-18)26-33(4,30)31;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-12-15(23-30(4,27)28)10-11-16(20-12)17-18(25(3)24-22-17)21-19(26)29-13(2)14-8-6-5-7-9-14;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28/h6-11,14,26H,5,12H2,1-4H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);5-11,13,23H,1-4H3,(H,21,26);4-11,23H,1-3H3,(H,21,26)/t14-;12-;13-;11-/m1111/s1
InChIKeyJPRSCVBMLGSFNA-BXZTWZBDSA-N
XLogP13.99
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.32
LogP ≤ 513.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158987017) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CCCn1nnc(-c2ccc(NS(C)(=O)=O)c(C)n2)c1NC(=O)O[C@H](C)c1ccccc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1Cl.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is JPRSCVBMLGSFNA-BXZTWZBDSA-N. The full InChI is InChI=1S/C21H25ClN6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-5-12-28-20(24-21(29)32-14(3)15-8-6-7-9-16(15)22)19(25-27-28)18-11-10-17(13(2)23-18)26-33(4,30)31;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-12-15(23-30(4,27)28)10-11-16(20-12)17-18(25(3)24-22-17)21-19(26)29-13(2)14-8-6-5-7-9-14;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28/h6-11,14,26H,5,12H2,1-4H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);5-11,13,23H,1-4H3,(H,21,26);4-11,23H,1-3H3,(H,21,26)/t14-;12-;13-;11-/m1111/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1839.32 g/mol, XLogP of 13.99, 26 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158987017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).