4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide

C26H30N2O3S2 — CID 28631973

IUPAC4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O3S2/c1-5-25(20-9-7-19(3)8-10-20)27-26(29)21-11-13-22(14-12-21)28(6-2)33(30,31)24-17-15-23(32-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyXPBWFGBYWBSVSQ-VWLOTQADSA-N
MW482.67 g/mol
LogP5.81
Rot. Bonds9

About 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide (PubChem CID 28631973) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
PubChem CID28631973
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O3S2/c1-5-25(20-9-7-19(3)8-10-20)27-26(29)21-11-13-22(14-12-21)28(6-2)33(30,31)24-17-15-23(32-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyXPBWFGBYWBSVSQ-VWLOTQADSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 99957303
4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 28633363
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 94013014
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94864605
N-[1-(4-methylphenyl)propyl]-4-sulfamoylbenzamide
CID 24636412
4-(dimethylamino)-N-[1-(4-methylphenyl)propyl]benzamide
CID 24543534
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 2260812
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 99940708
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 28567843
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?
The IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide (CID 28631973) is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide.
What is the SMILES notation for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?
The canonical SMILES for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide is CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1.
What is the InChIKey of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?
The InChIKey is XPBWFGBYWBSVSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-5-25(20-9-7-19(3)8-10-20)27-26(29)21-11-13-22(14-12-21)28(6-2)33(30,31)24-17-15-23(32-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide has a molecular weight of 482.67 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide is sourced from PubChem (CID 28631973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).