(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one

C21H17NO3S — CID 26457725

IUPAC(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H17NO3S/c23-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)26(24,25)19-9-5-2-6-10-19/h1-16,22H/b16-15-
InChIKeyIEGXPBVFVXRTFA-NXVVXOECSA-N
MW363.44 g/mol
LogP4.33
Rot. Bonds6

About (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one

(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one (PubChem CID 26457725) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
PubChem CID26457725
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H17NO3S/c23-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)26(24,25)19-9-5-2-6-10-19/h1-16,22H/b16-15-
InChIKeyIEGXPBVFVXRTFA-NXVVXOECSA-N
XLogP4.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(E)-1-phenyl-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346357
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
N-(6-methoxypyridazin-3-yl)-4-[[(Z)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
CID 5347615
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
CID 88917724
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
4-(benzenesulfonyl)-N-bromoaniline
CID 157285083

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one (CID 26457725) is (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one is O=C(/C=C\Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one?
The InChIKey is IEGXPBVFVXRTFA-NXVVXOECSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)26(24,25)19-9-5-2-6-10-19/h1-16,22H/b16-15-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one?
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one has a molecular weight of 363.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 26457725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).