2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide

C31H31N3O4S2 — CID 43882811

IUPAC2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H31N3O4S2/c1-3-34(40(37,38)27-19-17-26(39-2)18-20-27)25-15-13-24(14-16-25)30(35)33-29-12-8-7-11-28(29)31(36)32-22-21-23-9-5-4-6-10-23/h4-20H,3,21-22H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyWRLRXXDEFXHZOF-UHFFFAOYSA-N
MW573.74 g/mol
LogP5.85
Rot. Bonds11

About 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide

2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 43882811) has the molecular formula C31H31N3O4S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID43882811
Molecular FormulaC31H31N3O4S2
Molecular Weight573.74 g/mol
Exact Mass573.18
IUPAC Name2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H31N3O4S2/c1-3-34(40(37,38)27-19-17-26(39-2)18-20-27)25-15-13-24(14-16-25)30(35)33-29-12-8-7-11-28(29)31(36)32-22-21-23-9-5-4-6-10-23/h4-20H,3,21-22H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyWRLRXXDEFXHZOF-UHFFFAOYSA-N
XLogP5.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[ethyl(phenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 4797803
N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 43882838
N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 28591540
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591591
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123123
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126413618
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123469
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
4-[ethyl(phenyl)sulfamoyl]-N-(2-methoxyphenyl)benzamide
CID 2084993

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide (CID 43882811) is 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide is CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is WRLRXXDEFXHZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S2/c1-3-34(40(37,38)27-19-17-26(39-2)18-20-27)25-15-13-24(14-16-25)30(35)33-29-12-8-7-11-28(29)31(36)32-22-21-23-9-5-4-6-10-23/h4-20H,3,21-22H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide?
2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 573.74 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 43882811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).