4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide

C17H18N2O5S — CID 26468357

IUPAC4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-14(10-16(11)19(21)22)17(20)18-12(2)13-6-8-15(9-7-13)25(3,23)24/h4-10,12H,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyQIIAWYAGBLNGRP-LBPRGKRZSA-N
MW362.41 g/mol
LogP2.80
Rot. Bonds5

About 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide

4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 26468357) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
PubChem CID26468357
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-14(10-16(11)19(21)22)17(20)18-12(2)13-6-8-15(9-7-13)25(3,23)24/h4-10,12H,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyQIIAWYAGBLNGRP-LBPRGKRZSA-N
XLogP2.80
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.80
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-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
3-methoxy-4-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26958285
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide (CID 26468357) is 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is QIIAWYAGBLNGRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11-4-5-14(10-16(11)19(21)22)17(20)18-12(2)13-6-8-15(9-7-13)25(3,23)24/h4-10,12H,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide?
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 362.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 26468357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).