4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C15H19ClN2O4S — CID 9210184

IUPAC4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)9-8-13(15(20)17-12-6-7-12)18-14(19)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyKXFXJPVIBASLQK-ZDUSSCGKSA-N
MW358.85 g/mol
LogP1.15
Rot. Bonds7

About 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 9210184) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID9210184
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)9-8-13(15(20)17-12-6-7-12)18-14(19)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyKXFXJPVIBASLQK-ZDUSSCGKSA-N
XLogP1.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9210195
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 119504716
N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9210198
2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9210193
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648880
4-chloro-N-[1-[(4-ethylcyclohexyl)amino]-1-oxopropan-2-yl]benzamide
CID 112817108
4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 166205907
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 9210184) is 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KXFXJPVIBASLQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-23(21,22)9-8-13(15(20)17-12-6-7-12)18-14(19)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 358.85 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9210184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).