4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide

C17H18N2O4S — CID 139051166

IUPAC4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
SMILESCC[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4S/c1-2-15(9-8-14-6-4-3-5-7-14)18-24(22,23)17-12-10-16(11-13-17)19(20)21/h3-13,15,18H,2H2,1H3/b9-8+/t15-/m1/s1
InChIKeyMYDRQYIEFMPKKC-XVJNWHFHSA-N
MW346.41 g/mol
LogP3.37
Rot. Bonds7

About 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide

4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide (PubChem CID 139051166) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
PubChem CID139051166
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
SMILESCC[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4S/c1-2-15(9-8-14-6-4-3-5-7-14)18-24(22,23)17-12-10-16(11-13-17)19(20)21/h3-13,15,18H,2H2,1H3/b9-8+/t15-/m1/s1
InChIKeyMYDRQYIEFMPKKC-XVJNWHFHSA-N
XLogP3.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.37
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-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
CID 102462303
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide
CID 42704041
4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
CID 177450662
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
CID 92522954
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide (CID 139051166) is 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide is CC[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide?
The InChIKey is MYDRQYIEFMPKKC-XVJNWHFHSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-15(9-8-14-6-4-3-5-7-14)18-24(22,23)17-12-10-16(11-13-17)19(20)21/h3-13,15,18H,2H2,1H3/b9-8+/t15-/m1/s1.
What are the key properties of 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide?
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide is sourced from PubChem (CID 139051166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).