3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C34H31Cl2N5O3S — CID 167940239

IUPAC3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C34H31Cl2N5O3S/c1-23-15-16-25(33-39-38-32-14-6-3-9-19-40(32)33)20-29(23)37-34(42)26-17-18-28(36)31(21-26)45(43,44)41(22-24-10-4-2-5-11-24)30-13-8-7-12-27(30)35/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19,22H2,1H3,(H,37,42)
InChIKeyYJUAAFKGNFWXQF-UHFFFAOYSA-N
MW660.63 g/mol
LogP7.93
Rot. Bonds8

About 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 167940239) has the molecular formula C34H31Cl2N5O3S and a molecular weight of 660.63 g/mol. Its IUPAC name is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID167940239
Molecular FormulaC34H31Cl2N5O3S
Molecular Weight660.63 g/mol
Exact Mass659.15
IUPAC Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C34H31Cl2N5O3S/c1-23-15-16-25(33-39-38-32-14-6-3-9-19-40(32)33)20-29(23)37-34(42)26-17-18-28(36)31(21-26)45(43,44)41(22-24-10-4-2-5-11-24)30-13-8-7-12-27(30)35/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19,22H2,1H3,(H,37,42)
InChIKeyYJUAAFKGNFWXQF-UHFFFAOYSA-N
XLogP7.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Related Compounds

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
CID 166345714
4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(2,5-dimethylphenyl)benzamide
CID 2448420
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 35014079
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylsulfanylpropanamide
CID 35011190
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 167940239) is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1.
What is the InChIKey of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is YJUAAFKGNFWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O3S/c1-23-15-16-25(33-39-38-32-14-6-3-9-19-40(32)33)20-29(23)37-34(42)26-17-18-28(36)31(21-26)45(43,44)41(22-24-10-4-2-5-11-24)30-13-8-7-12-27(30)35/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19,22H2,1H3,(H,37,42).
What are the key properties of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 660.63 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 167940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).