2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide

C19H20ClN5O3S — CID 86945375

IUPAC2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc(C)n3C)c2)c1
InChIInChI=1S/C19H20ClN5O3S/c1-12-5-4-6-14(9-12)24-29(27,28)15-7-8-17(20)16(10-15)19(26)21-11-18-23-22-13(2)25(18)3/h4-10,24H,11H2,1-3H3,(H,21,26)
InChIKeyXXGSAQPGZTWASQ-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.82
Rot. Bonds6

About 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 86945375) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID86945375
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc(C)n3C)c2)c1
InChIInChI=1S/C19H20ClN5O3S/c1-12-5-4-6-14(9-12)24-29(27,28)15-7-8-17(20)16(10-15)19(26)21-11-18-23-22-13(2)25(18)3/h4-10,24H,11H2,1-3H3,(H,21,26)
InChIKeyXXGSAQPGZTWASQ-UHFFFAOYSA-N
XLogP2.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide (CID 86945375) is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc(C)n3C)c2)c1.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is XXGSAQPGZTWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-12-5-4-6-14(9-12)24-29(27,28)15-7-8-17(20)16(10-15)19(26)21-11-18-23-22-13(2)25(18)3/h4-10,24H,11H2,1-3H3,(H,21,26).
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide?
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide has a molecular weight of 433.92 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 86945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).