3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C83H113N23O10S6 — CID 162018101

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCCCCc1ccc(CCCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCCCCCc1ccc(CCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CCC2CCC(N)CC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Nc1nc2c(-c3ccc(CC4CCCCC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1
InChIInChI=1S/C23H27N7O2S2.C22H24N6O2S2.C20H33N5O3S.C18H29N5O3S/c1-34(31,32)21-14(8-5-13-6-10-15(24)11-7-13)9-12-16(19(21)22-27-29-30-28-22)17-3-2-4-18-20(17)26-23(25)33-18;23-22-27-19-16(7-4-8-17(19)31-22)15-10-9-14(11-13-5-2-1-3-6-13)20(32(24,29)30)18(15)21-25-12-26-28-21;1-2-3-4-5-9-12-17-14-13-16(11-8-6-7-10-15-26)18(19(17)29(21,27)28)20-22-24-25-23-20;1-2-3-4-6-10-15-12-11-14(9-7-5-8-13-24)16(17(15)27(19,25)26)18-20-22-23-21-18/h2-4,9,12-13,15H,5-8,10-11,24H2,1H3,(H2,25,26)(H,27,28,29,30);4,7-10,13H,1-3,5-6,11-12H2,(H2,23,27)(H2,24,29,30);13-14,26H,2-12,15H2,1H3,(H2,21,27,28)(H,22,23,24,25);11-12,24H,2-10,13H2,1H3,(H2,19,25,26)(H,20,21,22,23)
InChIKeyYUJRTUDBIYDYEJ-UHFFFAOYSA-N
MW1785.37 g/mol
LogP13.53
Rot. Bonds37

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 162018101) has the molecular formula C83H113N23O10S6 and a molecular weight of 1785.37 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID162018101
Molecular FormulaC83H113N23O10S6
Molecular Weight1785.37 g/mol
Exact Mass1783.74
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCCCCc1ccc(CCCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCCCCCc1ccc(CCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CCC2CCC(N)CC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Nc1nc2c(-c3ccc(CC4CCCCC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1
InChIInChI=1S/C23H27N7O2S2.C22H24N6O2S2.C20H33N5O3S.C18H29N5O3S/c1-34(31,32)21-14(8-5-13-6-10-15(24)11-7-13)9-12-16(19(21)22-27-29-30-28-22)17-3-2-4-18-20(17)26-23(25)33-18;23-22-27-19-16(7-4-8-17(19)31-22)15-10-9-14(11-13-5-2-1-3-6-13)20(32(24,29)30)18(15)21-25-12-26-28-21;1-2-3-4-5-9-12-17-14-13-16(11-8-6-7-10-15-26)18(19(17)29(21,27)28)20-22-24-25-23-20;1-2-3-4-6-10-15-12-11-14(9-7-5-8-13-24)16(17(15)27(19,25)26)18-20-22-23-21-18/h2-4,9,12-13,15H,5-8,10-11,24H2,1H3,(H2,25,26)(H,27,28,29,30);4,7-10,13H,1-3,5-6,11-12H2,(H2,23,27)(H2,24,29,30);13-14,26H,2-12,15H2,1H3,(H2,21,27,28)(H,22,23,24,25);11-12,24H,2-10,13H2,1H3,(H2,19,25,26)(H,20,21,22,23)
InChIKeyYUJRTUDBIYDYEJ-UHFFFAOYSA-N
XLogP13.53
TPSA559.38 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001785.37
LogP ≤ 513.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 162018101) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is CCCCCCCc1ccc(CCCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCCCCCc1ccc(CCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CCC2CCC(N)CC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Nc1nc2c(-c3ccc(CC4CCCCC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is YUJRTUDBIYDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S2.C22H24N6O2S2.C20H33N5O3S.C18H29N5O3S/c1-34(31,32)21-14(8-5-13-6-10-15(24)11-7-13)9-12-16(19(21)22-27-29-30-28-22)17-3-2-4-18-20(17)26-23(25)33-18;23-22-27-19-16(7-4-8-17(19)31-22)15-10-9-14(11-13-5-2-1-3-6-13)20(32(24,29)30)18(15)21-25-12-26-28-21;1-2-3-4-5-9-12-17-14-13-16(11-8-6-7-10-15-26)18(19(17)29(21,27)28)20-22-24-25-23-20;1-2-3-4-6-10-15-12-11-14(9-7-5-8-13-24)16(17(15)27(19,25)26)18-20-22-23-21-18/h2-4,9,12-13,15H,5-8,10-11,24H2,1H3,(H2,25,26)(H,27,28,29,30);4,7-10,13H,1-3,5-6,11-12H2,(H2,23,27)(H2,24,29,30);13-14,26H,2-12,15H2,1H3,(H2,21,27,28)(H,22,23,24,25);11-12,24H,2-10,13H2,1H3,(H2,19,25,26)(H,20,21,22,23).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 1785.37 g/mol, XLogP of 13.53, 37 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclohexylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 162018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).