2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide

C18H20N2O5S — CID 99995319

IUPAC2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
SMILESCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-4-16(13-8-10-14(11-9-13)26(3,24)25)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m1/s1
InChIKeyKCNKMPBKUOOYMU-MRXNPFEDSA-N
MW376.43 g/mol
LogP3.19
Rot. Bonds6

About 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide

2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide (PubChem CID 99995319) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
PubChem CID99995319
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
SMILESCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-4-16(13-8-10-14(11-9-13)26(3,24)25)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m1/s1
InChIKeyKCNKMPBKUOOYMU-MRXNPFEDSA-N
XLogP3.19
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 132672756
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
2-[methyl(methylsulfonyl)amino]-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 132667426
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide (CID 99995319) is 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide is CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide?
The InChIKey is KCNKMPBKUOOYMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-4-16(13-8-10-14(11-9-13)26(3,24)25)19-18(21)15-6-5-7-17(12(15)2)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide?
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide has a molecular weight of 376.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 99995319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).