2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C31H28ClN5O4S2 — CID 22304647

IUPAC2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C31H28ClN5O4S2/c1-21-15-17-23(18-16-21)43(39,40)30-24(32)11-8-13-26(30)33-19-28-35-36-31(37(28)22-9-4-3-5-10-22)42-20-29(38)34-25-12-6-7-14-27(25)41-2/h3-18,33H,19-20H2,1-2H3,(H,34,38)
InChIKeyIAPMXQRUJCCVRQ-UHFFFAOYSA-N
MW634.18 g/mol
LogP6.41
Rot. Bonds11

About 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 22304647) has the molecular formula C31H28ClN5O4S2 and a molecular weight of 634.18 g/mol. Its IUPAC name is 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID22304647
Molecular FormulaC31H28ClN5O4S2
Molecular Weight634.18 g/mol
Exact Mass633.13
IUPAC Name2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C31H28ClN5O4S2/c1-21-15-17-23(18-16-21)43(39,40)30-24(32)11-8-13-26(30)33-19-28-35-36-31(37(28)22-9-4-3-5-10-22)42-20-29(38)34-25-12-6-7-14-27(25)41-2/h3-18,33H,19-20H2,1-2H3,(H,34,38)
InChIKeyIAPMXQRUJCCVRQ-UHFFFAOYSA-N
XLogP6.41
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1136253
2-[[5-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1373585
N-(4-chloro-3-methoxyphenyl)-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337238
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1164321
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857
N-(3-bromophenyl)-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1221198
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
N-[4-(hexylsulfamoyl)phenyl]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337210
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407869
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337361

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 22304647) is 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is IAPMXQRUJCCVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4S2/c1-21-15-17-23(18-16-21)43(39,40)30-24(32)11-8-13-26(30)33-19-28-35-36-31(37(28)22-9-4-3-5-10-22)42-20-29(38)34-25-12-6-7-14-27(25)41-2/h3-18,33H,19-20H2,1-2H3,(H,34,38).
What are the key properties of 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 634.18 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 22304647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).