(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one

C18H17NO4S — CID 6032543

IUPAC(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
SMILESCC(=O)/C(=C/Nc1ccc(C(C)=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13(20)15-8-10-16(11-9-15)19-12-18(14(2)21)24(22,23)17-6-4-3-5-7-17/h3-12,19H,1-2H3/b18-12-
InChIKeyBGEJGDCSVREPPW-PDGQHHTCSA-N
MW343.40 g/mol
LogP3.21
Rot. Bonds6

About (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one

(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one (PubChem CID 6032543) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
PubChem CID6032543
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
SMILESCC(=O)/C(=C/Nc1ccc(C(C)=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13(20)15-8-10-16(11-9-15)19-12-18(14(2)21)24(22,23)17-6-4-3-5-7-17/h3-12,19H,1-2H3/b18-12-
InChIKeyBGEJGDCSVREPPW-PDGQHHTCSA-N
XLogP3.21
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
lithium 1-phenylethanone
CID 22269591
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
CID 3313953
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one (CID 6032543) is (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one is CC(=O)/C(=C/Nc1ccc(C(C)=O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one?
The InChIKey is BGEJGDCSVREPPW-PDGQHHTCSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13(20)15-8-10-16(11-9-15)19-12-18(14(2)21)24(22,23)17-6-4-3-5-7-17/h3-12,19H,1-2H3/b18-12-.
What are the key properties of (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one?
(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one has a molecular weight of 343.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one is sourced from PubChem (CID 6032543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).