2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide

C15H15N3O4S — CID 91941586

IUPAC2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)14-10-4-9-13(15(14)18(19)20)17-11-5-8-12-6-2-1-3-7-12/h1-10,17H,11H2,(H2,16,21,22)
InChIKeyTXCVZNHBEYWUCD-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.37
Rot. Bonds6

About 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide

2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide (PubChem CID 91941586) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
PubChem CID91941586
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)14-10-4-9-13(15(14)18(19)20)17-11-5-8-12-6-2-1-3-7-12/h1-10,17H,11H2,(H2,16,21,22)
InChIKeyTXCVZNHBEYWUCD-UHFFFAOYSA-N
XLogP2.37
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-N-[(E)-3-phenylprop-2-enyl]benzene-1,2-diamine
CID 6508892
3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
CID 75522217
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248
2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 133442099
N-[(E)-3-phenylprop-2-enyl]naphthalen-1-amine
CID 7949251
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
2-iodo-N-(3-phenylprop-2-enyl)aniline
CID 78944181
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
CID 129435736
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide?
The IUPAC name of 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide (CID 91941586) is 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide.
What is the SMILES notation for 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide?
The canonical SMILES for 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide is NS(=O)(=O)c1cccc(NCC=Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide?
The InChIKey is TXCVZNHBEYWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-23(21,22)14-10-4-9-13(15(14)18(19)20)17-11-5-8-12-6-2-1-3-7-12/h1-10,17H,11H2,(H2,16,21,22).
What are the key properties of 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide?
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide has a molecular weight of 333.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide is sourced from PubChem (CID 91941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).