N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide

C19H22N2O5S — CID 102225933

IUPACN-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
SMILESCCC/C=C/[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-4-5-6-19(15-7-11-17(26-2)12-8-15)20-27(24,25)18-13-9-16(10-14-18)21(22)23/h5-14,19-20H,3-4H2,1-2H3/b6-5+/t19-/m0/s1
InChIKeyQNFWREYYGXCFFV-UEKDZROGSA-N
MW390.46 g/mol
LogP3.98
Rot. Bonds9

About N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide

N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide (PubChem CID 102225933) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
PubChem CID102225933
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
SMILESCCC/C=C/[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-4-5-6-19(15-7-11-17(26-2)12-8-15)20-27(24,25)18-13-9-16(10-14-18)21(22)23/h5-14,19-20H,3-4H2,1-2H3/b6-5+/t19-/m0/s1
InChIKeyQNFWREYYGXCFFV-UEKDZROGSA-N
XLogP3.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
CID 134927034
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
N-[(E)-5-(4-methoxyphenyl)pent-4-enyl]-4-nitrobenzenesulfonamide
CID 135075303
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
CID 102462303
N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 162373676
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 27511343
N-[1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 22204767

Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide (CID 102225933) is N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide is CCC/C=C/[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide?
The InChIKey is QNFWREYYGXCFFV-UEKDZROGSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-4-5-6-19(15-7-11-17(26-2)12-8-15)20-27(24,25)18-13-9-16(10-14-18)21(22)23/h5-14,19-20H,3-4H2,1-2H3/b6-5+/t19-/m0/s1.
What are the key properties of N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide?
N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide has a molecular weight of 390.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102225933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).