4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide

C16H16N2O5S — CID 112759832

IUPAC4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(12-6-4-3-5-7-12)17-16(19)13-8-9-15(24(2,22)23)14(10-13)18(20)21/h3-11H,1-2H3,(H,17,19)
InChIKeyPWNUSDJAQQRFAR-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.49
Rot. Bonds5

About 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide

4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide (PubChem CID 112759832) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
PubChem CID112759832
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(12-6-4-3-5-7-12)17-16(19)13-8-9-15(24(2,22)23)14(10-13)18(20)21/h3-11H,1-2H3,(H,17,19)
InChIKeyPWNUSDJAQQRFAR-UHFFFAOYSA-N
XLogP2.49
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.49
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

4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 41171401
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfonyl-3-nitrobenzoic acid
CID 87995060
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 51251930
3-methylsulfonyl-N-[(1R)-1-phenylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663049

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide (CID 112759832) is 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide?
The InChIKey is PWNUSDJAQQRFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11(12-6-4-3-5-7-12)17-16(19)13-8-9-15(24(2,22)23)14(10-13)18(20)21/h3-11H,1-2H3,(H,17,19).
What are the key properties of 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide?
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide has a molecular weight of 348.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 112759832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).