4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C16H15ClN4O2S — CID 50841879

IUPAC4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H15ClN4O2S/c1-12-8-14(17)4-7-16(12)24(22,23)20-15-5-2-13(3-6-15)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
InChIKeyMQPLQDBFSDDYKV-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.09
Rot. Bonds5

About 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 50841879) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID50841879
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H15ClN4O2S/c1-12-8-14(17)4-7-16(12)24(22,23)20-15-5-2-13(3-6-15)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
InChIKeyMQPLQDBFSDDYKV-UHFFFAOYSA-N
XLogP3.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 50841879) is 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is MQPLQDBFSDDYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-12-8-14(17)4-7-16(12)24(22,23)20-15-5-2-13(3-6-15)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 362.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 50841879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).