N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate — IUPAC name, SMILES, InChIKey & properties

Name: N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 162127794) has the molecular formula C38H38Br2Cl4N16O12S3 and a molecular weight of 1308.64 g/mol. Its IUPAC name is N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name	N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID	162127794
Molecular Formula	C38H38Br2Cl4N16O12S3
Molecular Weight	1308.64 g/mol
Exact Mass	1303.91
IUPAC Name	N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILES	CS(=O)(=O)Nc1ccc(Br)nc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(Cl)n2)nnn1C)c1cccnc1Cl.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(Cl)n2)c1C(=O)O.Cn1nnc(Br)c1C(=O)O
InChI	InChI=1S/C18H18Cl2N6O4S.C10H10ClN5O4S.C6H6BrClN2O2S.C4H4BrN3O2/c1-10(11-5-4-8-21-17(11)19)30-15(27)9-14-16(23-25-26(14)2)12-6-7-13(18(20)22-12)24-31(3,28)29;1-16-8(10(17)18)7(13-15-16)5-3-4-6(9(11)12-5)14-21(2,19)20;1-13(11,12)10-4-2-3-5(7)9-6(4)8;1-8-2(4(9)10)3(5)6-7-8/h4-8,10,24H,9H2,1-3H3;3-4,14H,1-2H3,(H,17,18);2-3,10H,1H3;1H3,(H,9,10)/t10-;;;/m1.../s1
InChIKey	ZIGQWVVWPYSYSF-FYBBWCNBSA-N
XLogP	5.54
TPSA	383.10 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	14
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 162127794) is N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is CS(=O)(=O)Nc1ccc(Br)nc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(Cl)n2)nnn1C)c1cccnc1Cl.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(Cl)n2)c1C(=O)O.Cn1nnc(Br)c1C(=O)O.

What is the InChIKey of N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is ZIGQWVVWPYSYSF-FYBBWCNBSA-N. The full InChI is InChI=1S/C18H18Cl2N6O4S.C10H10ClN5O4S.C6H6BrClN2O2S.C4H4BrN3O2/c1-10(11-5-4-8-21-17(11)19)30-15(27)9-14-16(23-25-26(14)2)12-6-7-13(18(20)22-12)24-31(3,28)29;1-16-8(10(17)18)7(13-15-16)5-3-4-6(9(11)12-5)14-21(2,19)20;1-13(11,12)10-4-2-3-5(7)9-6(4)8;1-8-2(4(9)10)3(5)6-7-8/h4-8,10,24H,9H2,1-3H3;3-4,14H,1-2H3,(H,17,18);2-3,10H,1H3;1H3,(H,9,10)/t10-;;;/m1.../s1.

What are the key properties of N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

Where does this data come from?

All data for N-(6-bromo-2-chloro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 162127794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).