4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

C28H26N2O3S2 — CID 28589870

IUPAC4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O3S2/c1-35(32,33)30(26-8-4-2-5-9-26)20-22-12-16-24(17-13-22)28(31)29-25-18-14-23(15-19-25)21-34-27-10-6-3-7-11-27/h2-19H,20-21H2,1H3,(H,29,31)
InChIKeyVMJRSVKLNPNZLN-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.20
Rot. Bonds9

About 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 28589870) has the molecular formula C28H26N2O3S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID28589870
Molecular FormulaC28H26N2O3S2
Molecular Weight502.66 g/mol
Exact Mass502.14
IUPAC Name4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O3S2/c1-35(32,33)30(26-8-4-2-5-9-26)20-22-12-16-24(17-13-22)28(31)29-25-18-14-23(15-19-25)21-34-27-10-6-3-7-11-27/h2-19H,20-21H2,1H3,(H,29,31)
InChIKeyVMJRSVKLNPNZLN-UHFFFAOYSA-N
XLogP6.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589827
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
N-[4-(diethylsulfamoyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1295864
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1319509
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363
2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]benzamide
CID 23821515
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589865
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1318600
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209

Frequently Asked Questions

What is the IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 28589870) is 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is VMJRSVKLNPNZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S2/c1-35(32,33)30(26-8-4-2-5-9-26)20-22-12-16-24(17-13-22)28(31)29-25-18-14-23(15-19-25)21-34-27-10-6-3-7-11-27/h2-19H,20-21H2,1H3,(H,29,31).
What are the key properties of 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 502.66 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 28589870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).