(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one

C19H21ClN2O3S — CID 2822478

IUPAC(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one
SMILESCC(=O)/C(=C\N1CCC(n2cccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-15(23)19(26(24,25)18-6-4-16(20)5-7-18)14-21-12-8-17(9-13-21)22-10-2-3-11-22/h2-7,10-11,14,17H,8-9,12-13H2,1H3/b19-14+
InChIKeyKWLSOGLJNNHOEO-XMHGGMMESA-N
MW392.91 g/mol
LogP3.68
Rot. Bonds5

About (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one

(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one (PubChem CID 2822478) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one
PubChem CID2822478
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one
SMILESCC(=O)/C(=C\N1CCC(n2cccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-15(23)19(26(24,25)18-6-4-16(20)5-7-18)14-21-12-8-17(9-13-21)22-10-2-3-11-22/h2-7,10-11,14,17H,8-9,12-13H2,1H3/b19-14+
InChIKeyKWLSOGLJNNHOEO-XMHGGMMESA-N
XLogP3.68
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 7711333
(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
CID 2819339
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721356
4-[(E)-2-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylethenyl]morpholine
CID 13119946
N-(1-acetylpiperidin-4-yl)-4-chloro-N-cyclopropylbenzenesulfonamide
CID 4081892
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
(5-chlorothiophen-2-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 151434811
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
benzene;4-chlorobenzenesulfonic acid
CID 159988924

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one?
The IUPAC name of (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one (CID 2822478) is (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one is CC(=O)/C(=C\N1CCC(n2cccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one?
The InChIKey is KWLSOGLJNNHOEO-XMHGGMMESA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-15(23)19(26(24,25)18-6-4-16(20)5-7-18)14-21-12-8-17(9-13-21)22-10-2-3-11-22/h2-7,10-11,14,17H,8-9,12-13H2,1H3/b19-14+.
What are the key properties of (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one?
(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one has a molecular weight of 392.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one is sourced from PubChem (CID 2822478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).