N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide

C22H22N2O3S — CID 130431475

IUPACN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H22N2O3S/c1-17-6-5-7-20(14-17)22(25)23-15-18-10-12-19(13-11-18)16-24-28(26,27)21-8-3-2-4-9-21/h2-14,24H,15-16H2,1H3,(H,23,25)
InChIKeyBIAFHYGUMHBWHO-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.40
Rot. Bonds7

About N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide (PubChem CID 130431475) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide
PubChem CID130431475
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H22N2O3S/c1-17-6-5-7-20(14-17)22(25)23-15-18-10-12-19(13-11-18)16-24-28(26,27)21-8-3-2-4-9-21/h2-14,24H,15-16H2,1H3,(H,23,25)
InChIKeyBIAFHYGUMHBWHO-UHFFFAOYSA-N
XLogP3.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide (CID 130431475) is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide?
The InChIKey is BIAFHYGUMHBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-17-6-5-7-20(14-17)22(25)23-15-18-10-12-19(13-11-18)16-24-28(26,27)21-8-3-2-4-9-21/h2-14,24H,15-16H2,1H3,(H,23,25).
What are the key properties of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide?
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide has a molecular weight of 394.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 130431475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).