N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide

C23H21N3O7S — CID 1370056

IUPACN-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H21N3O7S/c1-32-22-12-7-16(15-23(22)33-2)21(27)13-14-24-19-5-3-4-6-20(19)25-34(30,31)18-10-8-17(9-11-18)26(28)29/h3-15,24-25H,1-2H3
InChIKeyUYEXYTUBAXNPKR-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.22
Rot. Bonds10

About N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide

N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 1370056) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
PubChem CID1370056
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC NameN-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H21N3O7S/c1-32-22-12-7-16(15-23(22)33-2)21(27)13-14-24-19-5-3-4-6-20(19)25-34(30,31)18-10-8-17(9-11-18)26(28)29/h3-15,24-25H,1-2H3
InChIKeyUYEXYTUBAXNPKR-UHFFFAOYSA-N
XLogP4.22
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5343902
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
CID 132530760
N-(2-cyanophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2824579
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 43017529
1-(4-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide (CID 1370056) is N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide is COc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is UYEXYTUBAXNPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-32-22-12-7-16(15-23(22)33-2)21(27)13-14-24-19-5-3-4-6-20(19)25-34(30,31)18-10-8-17(9-11-18)26(28)29/h3-15,24-25H,1-2H3.
What are the key properties of N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide?
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 483.50 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1370056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).