(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one

C23H24BrNO3S — CID 130330872

IUPAC(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H24BrNO3S/c1-18(24)22(19-8-4-2-5-9-19)12-13-23(26)20-14-16-25(17-15-20)29(27,28)21-10-6-3-7-11-21/h2-13,20H,14-17H2,1H3/b13-12+,22-18-
InChIKeyNPTOXINUILOVAB-QONRLOOASA-N
MW474.42 g/mol
LogP5.04
Rot. Bonds6

About (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one

(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one (PubChem CID 130330872) has the molecular formula C23H24BrNO3S and a molecular weight of 474.42 g/mol. Its IUPAC name is (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one
PubChem CID130330872
Molecular FormulaC23H24BrNO3S
Molecular Weight474.42 g/mol
Exact Mass473.07
IUPAC Name(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H24BrNO3S/c1-18(24)22(19-8-4-2-5-9-19)12-13-23(26)20-14-16-25(17-15-20)29(27,28)21-10-6-3-7-11-21/h2-13,20H,14-17H2,1H3/b13-12+,22-18-
InChIKeyNPTOXINUILOVAB-QONRLOOASA-N
XLogP5.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
1-(benzenesulfonyl)-N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]piperidine-4-carboxamide
CID 135647869
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
1-(benzenesulfonyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide
CID 8831496
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
N-(2-anilino-2-oxoethyl)-1-(benzenesulfonyl)-N-methylpiperidine-4-carboxamide
CID 46634722
1-(benzenesulfonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18110259
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one (CID 130330872) is (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one is C/C(Br)=C(\C=C\C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one?
The InChIKey is NPTOXINUILOVAB-QONRLOOASA-N. The full InChI is InChI=1S/C23H24BrNO3S/c1-18(24)22(19-8-4-2-5-9-19)12-13-23(26)20-14-16-25(17-15-20)29(27,28)21-10-6-3-7-11-21/h2-13,20H,14-17H2,1H3/b13-12+,22-18-.
What are the key properties of (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one?
(2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one has a molecular weight of 474.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-[1-(benzenesulfonyl)piperidin-4-yl]-5-bromo-4-phenylhexa-2,4-dien-1-one is sourced from PubChem (CID 130330872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).