4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide

C23H23ClN2O4S — CID 112817006

IUPAC4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C23H23ClN2O4S/c1-31(29,30)14-13-21(26-22(27)17-9-11-19(24)12-10-17)23(28)25-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,21H,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyAZRMAJFUIDGFSI-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.34
Rot. Bonds8

About 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide

4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 112817006) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
PubChem CID112817006
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C23H23ClN2O4S/c1-31(29,30)14-13-21(26-22(27)17-9-11-19(24)12-10-17)23(28)25-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,21H,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyAZRMAJFUIDGFSI-UHFFFAOYSA-N
XLogP3.34
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 119504716
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
4-chloro-N-[(2S)-1-[(2-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 8871221
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9366485
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 11556145
4-chloro-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 3396166
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide (CID 112817006) is 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is AZRMAJFUIDGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-31(29,30)14-13-21(26-22(27)17-9-11-19(24)12-10-17)23(28)25-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,21H,13-15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide?
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 458.97 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 112817006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).