4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

C23H24N4O5S — CID 132530760

IUPAC4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H24N4O5S/c1-15-13-23(26-16(2)25-15)27-33(29,30)19-8-6-18(7-9-19)24-12-11-20(28)17-5-10-21(31-3)22(14-17)32-4/h5-14,24H,1-4H3,(H,25,26,27)/b12-11-
InChIKeyWAVKPIGIHNTEAM-QXMHVHEDSA-N
MW468.54 g/mol
LogP3.72
Rot. Bonds9

About 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide (PubChem CID 132530760) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
PubChem CID132530760
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H24N4O5S/c1-15-13-23(26-16(2)25-15)27-33(29,30)19-8-6-18(7-9-19)24-12-11-20(28)17-5-10-21(31-3)22(14-17)32-4/h5-14,24H,1-4H3,(H,25,26,27)/b12-11-
InChIKeyWAVKPIGIHNTEAM-QXMHVHEDSA-N
XLogP3.72
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1189337
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 19206507
2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 3421254
N-(6-methoxypyridazin-3-yl)-4-[[(Z)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
CID 5347615
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-methoxybenzamide
CID 2206745
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 2443855

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide (CID 132530760) is 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide is COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC.
What is the InChIKey of 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide?
The InChIKey is WAVKPIGIHNTEAM-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-15-13-23(26-16(2)25-15)27-33(29,30)19-8-6-18(7-9-19)24-12-11-20(28)17-5-10-21(31-3)22(14-17)32-4/h5-14,24H,1-4H3,(H,25,26,27)/b12-11-.
What are the key properties of 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide?
4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide has a molecular weight of 468.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 132530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).