(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

C21H21ClN6O6S2 — CID 122702211

IUPAC(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@H](O)c3ncc(Cl)s3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H21ClN6O6S2/c1-32-14-7-5-8-15(33-2)18(14)28-19(12-6-4-9-17(24-12)34-3)25-26-21(28)27-36(30,31)11-13(29)20-23-10-16(22)35-20/h4-10,13,29H,11H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyFBRLEBLJPJWVCI-ZDUSSCGKSA-N
MW553.02 g/mol
LogP2.94
Rot. Bonds10

About (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (PubChem CID 122702211) has the molecular formula C21H21ClN6O6S2 and a molecular weight of 553.02 g/mol. Its IUPAC name is (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
PubChem CID122702211
Molecular FormulaC21H21ClN6O6S2
Molecular Weight553.02 g/mol
Exact Mass552.07
IUPAC Name(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@H](O)c3ncc(Cl)s3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H21ClN6O6S2/c1-32-14-7-5-8-15(33-2)18(14)28-19(12-6-4-9-17(24-12)34-3)25-26-21(28)27-36(30,31)11-13(29)20-23-10-16(22)35-20/h4-10,13,29H,11H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyFBRLEBLJPJWVCI-ZDUSSCGKSA-N
XLogP2.94
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide with MolForge

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Related Compounds

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 122702571
(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 126590956
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 146401633
(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 122702391
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
CID 122702205
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
CID 145191152
(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122701785
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702666
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylpentane-2-sulfonamide;molecular hydrogen
CID 145191613
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701381
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The IUPAC name of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (CID 122702211) is (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The canonical SMILES for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C[C@H](O)c3ncc(Cl)s3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The InChIKey is FBRLEBLJPJWVCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN6O6S2/c1-32-14-7-5-8-15(33-2)18(14)28-19(12-6-4-9-17(24-12)34-3)25-26-21(28)27-36(30,31)11-13(29)20-23-10-16(22)35-20/h4-10,13,29H,11H2,1-3H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide has a molecular weight of 553.02 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 122702211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).