4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide

C16H18N2O4S — CID 71425019

IUPAC4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-12-8-10-15(11-9-12)23(21,22)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1
InChIKeyWGNGYKFZXLCQSG-XJKSGUPXSA-N
MW334.40 g/mol
LogP2.68
Rot. Bonds6

About 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide

4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide (PubChem CID 71425019) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
PubChem CID71425019
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-12-8-10-15(11-9-12)23(21,22)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1
InChIKeyWGNGYKFZXLCQSG-XJKSGUPXSA-N
XLogP2.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 54762323
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide (CID 71425019) is 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide?
The InChIKey is WGNGYKFZXLCQSG-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-8-10-15(11-9-12)23(21,22)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1.
What are the key properties of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide?
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 71425019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).