4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide

C16H18N2O4S — CID 135011413

IUPAC4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13-8-10-15(11-9-13)23(21,22)17-16(2,12-18(19)20)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3
InChIKeyKQIFTLFPANEDOY-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.47
Rot. Bonds6

About 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide

4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide (PubChem CID 135011413) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
PubChem CID135011413
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13-8-10-15(11-9-13)23(21,22)17-16(2,12-18(19)20)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3
InChIKeyKQIFTLFPANEDOY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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

4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)benzenesulfonamide
CID 105060233
N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 11774034
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
N-[1-(9H-fluoren-9-yl)-3,3-dimethyl-2-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 15709124
N-[[dimethyl(phenyl)silyl]-diphenylmethyl]-4-methylbenzenesulfonamide
CID 102294028
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
N-[1-(benzylamino)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 25037551

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide (CID 135011413) is 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide?
The InChIKey is KQIFTLFPANEDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-13-8-10-15(11-9-13)23(21,22)17-16(2,12-18(19)20)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3.
What are the key properties of 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide?
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 135011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).