N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide

C23H28N2O4S — CID 75203254

IUPACN-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide
SMILESCCNC(=O)[C@H]1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-3-24-23(27)19-9-8-16(14-19)15-25-22(26)18-12-10-17(11-13-18)20-6-4-5-7-21(20)30(2,28)29/h4-7,10-13,16,19H,3,8-9,14-15H2,1-2H3,(H,24,27)(H,25,26)/t16-,19+/m1/s1
InChIKeyZAIKLPAMYIKTGU-APWZRJJASA-N
MW428.55 g/mol
LogP3.04
Rot. Bonds7

About N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide

N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide (PubChem CID 75203254) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide
PubChem CID75203254
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide
SMILESCCNC(=O)[C@H]1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-3-24-23(27)19-9-8-16(14-19)15-25-22(26)18-12-10-17(11-13-18)20-6-4-5-7-21(20)30(2,28)29/h4-7,10-13,16,19H,3,8-9,14-15H2,1-2H3,(H,24,27)(H,25,26)/t16-,19+/m1/s1
InChIKeyZAIKLPAMYIKTGU-APWZRJJASA-N
XLogP3.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-4-(ethylamino)benzamide
CID 62173113
4-(ethylamino)-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107415191
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CID 110478158
4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126439334
4-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564844
N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-4-[2-(hydroxymethyl)phenyl]benzamide
CID 126449025
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
CID 58874409
N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106133906
N-[(3-bromocyclopentyl)methyl]-4-(dimethylamino)benzamide
CID 106127955
N-[3-(ethylcarbamoyl)cyclopentyl]-N-methyl-4-(4-methylphenyl)benzamide
CID 123962446
4-(2-ethylpiperidin-1-yl)sulfonyl-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977195

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide (CID 75203254) is N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide is CCNC(=O)[C@H]1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide?
The InChIKey is ZAIKLPAMYIKTGU-APWZRJJASA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-24-23(27)19-9-8-16(14-19)15-25-22(26)18-12-10-17(11-13-18)20-6-4-5-7-21(20)30(2,28)29/h4-7,10-13,16,19H,3,8-9,14-15H2,1-2H3,(H,24,27)(H,25,26)/t16-,19+/m1/s1.
What are the key properties of N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide?
N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide has a molecular weight of 428.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 75203254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).