3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

C25H25N3O3S — CID 5182057

IUPAC3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C25H25N3O3S/c29-25(16-11-20-7-2-1-3-8-20)27-22-12-14-23(15-13-22)32(30,31)28-18-5-4-10-24(28)21-9-6-17-26-19-21/h1-3,6-9,11-17,19,24H,4-5,10,18H2,(H,27,29)
InChIKeyKDYPYCFRTJCELO-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.65
Rot. Bonds6

About 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 5182057) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID5182057
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C25H25N3O3S/c29-25(16-11-20-7-2-1-3-8-20)27-22-12-14-23(15-13-22)32(30,31)28-18-5-4-10-24(28)21-9-6-17-26-19-21/h1-3,6-9,11-17,19,24H,4-5,10,18H2,(H,27,29)
InChIKeyKDYPYCFRTJCELO-UHFFFAOYSA-N
XLogP4.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.65
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)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 98142076
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 659759
4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774853
2-methoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40607024
3-bromo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048774
2-ethoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774857
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide
CID 163074715
2-oxo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]chromene-3-carboxamide
CID 41048784
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
4-methyl-3-nitro-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048759

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 5182057) is 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is O=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1.
What is the InChIKey of 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is KDYPYCFRTJCELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-25(16-11-20-7-2-1-3-8-20)27-22-12-14-23(15-13-22)32(30,31)28-18-5-4-10-24(28)21-9-6-17-26-19-21/h1-3,6-9,11-17,19,24H,4-5,10,18H2,(H,27,29).
What are the key properties of 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 5182057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).