N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide

C32H37NO4S — CID 163629014

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(C)C3CC(=O)[C@H](C(C)C)[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C32H37NO4S/c1-5-38(36,37)27-17-11-23(12-18-27)20-33-32(35)26-15-13-24(14-16-26)22(4)28-19-29(34)30(21(2)3)31(28)25-9-7-6-8-10-25/h6-18,21-22,28,30-31H,5,19-20H2,1-4H3,(H,33,35)/t22?,28?,30-,31-/m0/s1
InChIKeyHUMCRIYQLUFYFS-LAQFTZRSSA-N
MW531.72 g/mol
LogP6.16
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide (PubChem CID 163629014) has the molecular formula C32H37NO4S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide
PubChem CID163629014
Molecular FormulaC32H37NO4S
Molecular Weight531.72 g/mol
Exact Mass531.24
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(C)C3CC(=O)[C@H](C(C)C)[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C32H37NO4S/c1-5-38(36,37)27-17-11-23(12-18-27)20-33-32(35)26-15-13-24(14-16-26)22(4)28-19-29(34)30(21(2)3)31(28)25-9-7-6-8-10-25/h6-18,21-22,28,30-31H,5,19-20H2,1-4H3,(H,33,35)/t22?,28?,30-,31-/m0/s1
InChIKeyHUMCRIYQLUFYFS-LAQFTZRSSA-N
XLogP6.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
N-benzyl-4-(1-phenylethylsulfamoyl)benzamide
CID 109060541
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332589
N-benzyl-4-(2-methylpropylsulfamoyl)benzamide
CID 109058915
4-(difluoromethylsulfonyl)-N-[(4-methylphenyl)methyl]benzamide
CID 2671565
4-ethyl-N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]benzamide
CID 119048571
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide (CID 163629014) is N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(C)C3CC(=O)[C@H](C(C)C)[C@H]3c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide?
The InChIKey is HUMCRIYQLUFYFS-LAQFTZRSSA-N. The full InChI is InChI=1S/C32H37NO4S/c1-5-38(36,37)27-17-11-23(12-18-27)20-33-32(35)26-15-13-24(14-16-26)22(4)28-19-29(34)30(21(2)3)31(28)25-9-7-6-8-10-25/h6-18,21-22,28,30-31H,5,19-20H2,1-4H3,(H,33,35)/t22?,28?,30-,31-/m0/s1.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide has a molecular weight of 531.72 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide is sourced from PubChem (CID 163629014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).