N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide

C26H25N3O4S — CID 70978965

IUPACN-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide
SMILESO=C(C=Cc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1
InChIInChI=1S/C26H25N3O4S/c30-25(15-10-19-5-4-16-27-18-19)28-22-11-13-23(14-12-22)34(32,33)24-9-3-6-20(17-24)26(31)29-21-7-1-2-8-21/h3-6,9-18,21H,1-2,7-8H2,(H,28,30)(H,29,31)
InChIKeySTOXFAQLJDTOFZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.24
Rot. Bonds7

About N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide

N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide (PubChem CID 70978965) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide
PubChem CID70978965
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide
SMILESO=C(C=Cc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1
InChIInChI=1S/C26H25N3O4S/c30-25(15-10-19-5-4-16-27-18-19)28-22-11-13-23(14-12-22)34(32,33)24-9-3-6-20(17-24)26(31)29-21-7-1-2-8-21/h3-6,9-18,21H,1-2,7-8H2,(H,28,30)(H,29,31)
InChIKeySTOXFAQLJDTOFZ-UHFFFAOYSA-N
XLogP4.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56929064
N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 71899115
N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978968
(E)-N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978966
3-pyridin-3-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 171152896
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
N-[4-[(4-methyl-3-pyridinyl)sulfonyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 123684252
(E)-N-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 90407764
N-cyclopentylpyridine-3-carboxamide
CID 805532
3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 5182057
N-cyclohexyl-3-[[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfamoyl]benzamide
CID 149385041
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide (CID 70978965) is N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide is O=C(C=Cc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1.
What is the InChIKey of N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide?
The InChIKey is STOXFAQLJDTOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c30-25(15-10-19-5-4-16-27-18-19)28-22-11-13-23(14-12-22)34(32,33)24-9-3-6-20(17-24)26(31)29-21-7-1-2-8-21/h3-6,9-18,21H,1-2,7-8H2,(H,28,30)(H,29,31).
What are the key properties of N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide?
N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide has a molecular weight of 475.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 70978965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).