4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H12N4O4S2 — CID 60983080

IUPAC4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H12N4O4S2/c1-19(15,16)8-2-4-9(5-3-8)20(17,18)13-6-10-11-7-12-14-10/h2-5,7,13H,6H2,1H3,(H,11,12,14)
InChIKeyJVAPIMHFCTYFIC-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.31
Rot. Bonds5

About 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 60983080) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID60983080
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC Name4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H12N4O4S2/c1-19(15,16)8-2-4-9(5-3-8)20(17,18)13-6-10-11-7-12-14-10/h2-5,7,13H,6H2,1H3,(H,11,12,14)
InChIKeyJVAPIMHFCTYFIC-UHFFFAOYSA-N
XLogP-0.31
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 60983080) is 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is JVAPIMHFCTYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-19(15,16)8-2-4-9(5-3-8)20(17,18)13-6-10-11-7-12-14-10/h2-5,7,13H,6H2,1H3,(H,11,12,14).
What are the key properties of 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 316.36 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60983080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).