N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C31H32N2O4S — CID 43890919

IUPACN-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C31H32N2O4S/c1-3-37-29-20-19-27(21-23(29)2)38(35,36)33-28(22-24-13-7-4-8-14-24)31(34)32-30(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-21,28,30,33H,3,22H2,1-2H3,(H,32,34)
InChIKeyDRLGXPSJIVQYHO-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.19
Rot. Bonds11

About N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43890919) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43890919
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC NameN-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C31H32N2O4S/c1-3-37-29-20-19-27(21-23(29)2)38(35,36)33-28(22-24-13-7-4-8-14-24)31(34)32-30(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-21,28,30,33H,3,22H2,1-2H3,(H,32,34)
InChIKeyDRLGXPSJIVQYHO-UHFFFAOYSA-N
XLogP5.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 30143939
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30144142
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 30165111
(2R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144193
(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862936
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144183
(2S)-N-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165304
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 30165324
(2S)-N-cyclopentyl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165138
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 30165341
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-prop-2-enylpropanamide
CID 43890809

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 43890919) is N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is DRLGXPSJIVQYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-3-37-29-20-19-27(21-23(29)2)38(35,36)33-28(22-24-13-7-4-8-14-24)31(34)32-30(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-21,28,30,33H,3,22H2,1-2H3,(H,32,34).
What are the key properties of N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 528.67 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43890919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).