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

C76H86Cl2N24O16S4 — CID 158711997

IUPAC(2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)OCc2ccccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H24N6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-5-6-14(20)13(9-11)10-30-19(27)22-18-17(23-25-26(18)3)16-8-7-15(12(2)21-16)24-31(4,28)29;1-12-6-5-7-14(10-12)11-29-19(26)21-18-17(22-24-25(18)3)16-9-8-15(13(2)20-16)23-30(4,27)28;1-11-14(23-30(3,27)28)8-9-15(20-11)16-17(25(2)24-22-16)21-18(26)29-10-12-6-4-5-7-13(12)19/h6-11,14,24H,1-5H3,(H,22,27);5-9,24H,10H2,1-4H3,(H,22,27);5-10,23H,11H2,1-4H3,(H,21,26);4-9,23H,10H2,1-3H3,(H,21,26)/t14-;;;/m1.../s1
InChIKeyIIVOBCRDWUPXPH-XJCLVHIMSA-N
MW1790.85 g/mol
LogP12.02
Rot. Bonds24

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

(2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158711997) has the molecular formula C76H86Cl2N24O16S4 and a molecular weight of 1790.85 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158711997
Molecular FormulaC76H86Cl2N24O16S4
Molecular Weight1790.85 g/mol
Exact Mass1788.49
IUPAC Name(2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)OCc2ccccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H24N6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-5-6-14(20)13(9-11)10-30-19(27)22-18-17(23-25-26(18)3)16-8-7-15(12(2)21-16)24-31(4,28)29;1-12-6-5-7-14(10-12)11-29-19(26)21-18-17(22-24-25(18)3)16-9-8-15(13(2)20-16)23-30(4,27)28;1-11-14(23-30(3,27)28)8-9-15(20-11)16-17(25(2)24-22-16)21-18(26)29-10-12-6-4-5-7-13(12)19/h6-11,14,24H,1-5H3,(H,22,27);5-9,24H,10H2,1-4H3,(H,22,27);5-10,23H,11H2,1-4H3,(H,21,26);4-9,23H,10H2,1-3H3,(H,21,26)/t14-;;;/m1.../s1
InChIKeyIIVOBCRDWUPXPH-XJCLVHIMSA-N
XLogP12.02
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.85
LogP ≤ 512.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl 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 (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158711997) is (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1ccc(Cl)c(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc(COC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)OCc2ccccc2Cl)ccc1NS(C)(=O)=O.
What is the InChIKey of (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is IIVOBCRDWUPXPH-XJCLVHIMSA-N. The full InChI is InChI=1S/C20H24N6O4S.C19H21ClN6O4S.C19H22N6O4S.C18H19ClN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-5-6-14(20)13(9-11)10-30-19(27)22-18-17(23-25-26(18)3)16-8-7-15(12(2)21-16)24-31(4,28)29;1-12-6-5-7-14(10-12)11-29-19(26)21-18-17(22-24-25(18)3)16-9-8-15(13(2)20-16)23-30(4,27)28;1-11-14(23-30(3,27)28)8-9-15(20-11)16-17(25(2)24-22-16)21-18(26)29-10-12-6-4-5-7-13(12)19/h6-11,14,24H,1-5H3,(H,22,27);5-9,24H,10H2,1-4H3,(H,22,27);5-10,23H,11H2,1-4H3,(H,21,26);4-9,23H,10H2,1-3H3,(H,21,26)/t14-;;;/m1.../s1.
What are the key properties of (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
(2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1790.85 g/mol, XLogP of 12.02, 24 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(2-chlorophenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(3-methylphenyl)methyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158711997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).