4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

C25H28N2O5S2 — CID 2972175

IUPAC4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C25H28N2O5S2/c1-18-5-11-21(12-6-18)33-16-15-26-25(28)19-7-9-20(10-8-19)27(2)34(29,30)22-13-14-23(31-3)24(17-22)32-4/h5-14,17H,15-16H2,1-4H3,(H,26,28)
InChIKeyIDPLDJKGZKFQRX-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.36
Rot. Bonds10

About 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (PubChem CID 2972175) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
PubChem CID2972175
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C25H28N2O5S2/c1-18-5-11-21(12-6-18)33-16-15-26-25(28)19-7-9-20(10-8-19)27(2)34(29,30)22-13-14-23(31-3)24(17-22)32-4/h5-14,17H,15-16H2,1-4H3,(H,26,28)
InChIKeyIDPLDJKGZKFQRX-UHFFFAOYSA-N
XLogP4.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3512249
3-methoxy-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 46466206
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
CID 46474946
N-cyclopentyl-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1294119
N-[2-(4-methylphenyl)sulfanylethyl]-4-(methylsulfamoyl)benzamide
CID 51219213
3,4-dimethoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602545
N-[(2-methoxyphenyl)methyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 1305730
N-(5-chloro-2-methylphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 2227239
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (CID 2972175) is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The InChIKey is IDPLDJKGZKFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-18-5-11-21(12-6-18)33-16-15-26-25(28)19-7-9-20(10-8-19)27(2)34(29,30)22-13-14-23(31-3)24(17-22)32-4/h5-14,17H,15-16H2,1-4H3,(H,26,28).
What are the key properties of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 2972175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).