(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide

C17H18N2O3S — CID 11631301

IUPAC(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@@H](/C=C/c2ccccc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-14-7-11-17(12-8-14)23(22)18-16(13-19(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,18H,13H2,1H3/b10-9+/t16-,23-/m0/s1
InChIKeyWTUQZDAMSZPDCU-KXIKNEGISA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds7

About (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide

(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide (PubChem CID 11631301) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
PubChem CID11631301
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@@H](/C=C/c2ccccc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-14-7-11-17(12-8-14)23(22)18-16(13-19(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,18H,13H2,1H3/b10-9+/t16-,23-/m0/s1
InChIKeyWTUQZDAMSZPDCU-KXIKNEGISA-N
XLogP2.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
CID 11484850
N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
CID 11664388
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline
CID 6440823
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(E)-N-diphenylphosphoryl-1-(4-methylphenyl)pent-1-en-3-amine
CID 10809475

Frequently Asked Questions

What is the IUPAC name of (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide?
The IUPAC name of (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide (CID 11631301) is (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide.
What is the SMILES notation for (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide?
The canonical SMILES for (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide is Cc1ccc([S@](=O)N[C@@H](/C=C/c2ccccc2)C[N+](=O)[O-])cc1.
What is the InChIKey of (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide?
The InChIKey is WTUQZDAMSZPDCU-KXIKNEGISA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-14-7-11-17(12-8-14)23(22)18-16(13-19(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,18H,13H2,1H3/b10-9+/t16-,23-/m0/s1.
What are the key properties of (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide?
(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide has a molecular weight of 330.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide is sourced from PubChem (CID 11631301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).