4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide

C15H18ClN3O6S — CID 9210195

IUPAC4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-12(15(21)17-10-3-4-10)18-14(20)9-2-5-11(16)13(8-9)19(22)23/h2,5,8,10,12H,3-4,6-7H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1
InChIKeyUIETVLMMCMCUKT-GFCCVEGCSA-N
MW403.84 g/mol
LogP1.06
Rot. Bonds8

About 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 9210195) has the molecular formula C15H18ClN3O6S and a molecular weight of 403.84 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID9210195
Molecular FormulaC15H18ClN3O6S
Molecular Weight403.84 g/mol
Exact Mass403.06
IUPAC Name4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-12(15(21)17-10-3-4-10)18-14(20)9-2-5-11(16)13(8-9)19(22)23/h2,5,8,10,12H,3-4,6-7H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1
InChIKeyUIETVLMMCMCUKT-GFCCVEGCSA-N
XLogP1.06
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9210193
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 9210195) is 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide is CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC1CC1.
What is the InChIKey of 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is UIETVLMMCMCUKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-12(15(21)17-10-3-4-10)18-14(20)9-2-5-11(16)13(8-9)19(22)23/h2,5,8,10,12H,3-4,6-7H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 403.84 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9210195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).