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

C15H18ClN3O6S — CID 9210193

IUPAC2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-13(15(21)17-9-2-3-9)18-14(20)11-5-4-10(19(22)23)8-12(11)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyQTYXOQANGLDOBR-CYBMUJFWSA-N
MW403.84 g/mol
LogP1.06
Rot. Bonds8

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

2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 9210193) has the molecular formula C15H18ClN3O6S and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID9210193
Molecular FormulaC15H18ClN3O6S
Molecular Weight403.84 g/mol
Exact Mass403.06
IUPAC Name2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-13(15(21)17-9-2-3-9)18-14(20)11-5-4-10(19(22)23)8-12(11)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyQTYXOQANGLDOBR-CYBMUJFWSA-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

4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9210195
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9210198
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 9210193) is 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide is CS(=O)(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC1CC1.
What is the InChIKey of 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is QTYXOQANGLDOBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18ClN3O6S/c1-26(24,25)7-6-13(15(21)17-9-2-3-9)18-14(20)11-5-4-10(19(22)23)8-12(11)16/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,17,21)(H,18,20)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-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 2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 9210193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).