5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide

C20H19NO4S2 — CID 1378988

IUPAC5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C)cc1
InChIInChI=1S/C20H19NO4S2/c1-15-8-11-17(12-9-15)21-27(24,25)20-14-19(13-10-16(20)2)26(22,23)18-6-4-3-5-7-18/h3-14,21H,1-2H3
InChIKeyHOPLIMMIVSCQKO-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.94
Rot. Bonds5

About 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide

5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1378988) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1378988
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C)cc1
InChIInChI=1S/C20H19NO4S2/c1-15-8-11-17(12-9-15)21-27(24,25)20-14-19(13-10-16(20)2)26(22,23)18-6-4-3-5-7-18/h3-14,21H,1-2H3
InChIKeyHOPLIMMIVSCQKO-UHFFFAOYSA-N
XLogP3.94
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 1378988) is 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is HOPLIMMIVSCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-15-8-11-17(12-9-15)21-27(24,25)20-14-19(13-10-16(20)2)26(22,23)18-6-4-3-5-7-18/h3-14,21H,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1378988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).