3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide

C19H15ClN2O3S — CID 72688298

IUPAC3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide
SMILESCC(=CC(=O)NS(=O)(=O)c1cccc2cnccc12)c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O3S/c1-13(15-6-2-3-7-17(15)20)11-19(23)22-26(24,25)18-8-4-5-14-12-21-10-9-16(14)18/h2-12H,1H3,(H,22,23)
InChIKeyPBRPRBXZPBTZCX-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.80
Rot. Bonds4

About 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide

3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide (PubChem CID 72688298) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide
PubChem CID72688298
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide
SMILESCC(=CC(=O)NS(=O)(=O)c1cccc2cnccc12)c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O3S/c1-13(15-6-2-3-7-17(15)20)11-19(23)22-26(24,25)18-8-4-5-14-12-21-10-9-16(14)18/h2-12H,1H3,(H,22,23)
InChIKeyPBRPRBXZPBTZCX-UHFFFAOYSA-N
XLogP3.80
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.80
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

2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(6-chloro-2-pyridinyl)isoquinoline-5-sulfonamide
CID 104821384
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
N-isoquinolin-5-ylsulfonyl-1,3-thiazole-4-carboxamide
CID 98671337
N-isoquinolin-5-ylsulfonyl-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 102556813

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide (CID 72688298) is 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide is CC(=CC(=O)NS(=O)(=O)c1cccc2cnccc12)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide?
The InChIKey is PBRPRBXZPBTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-13(15-6-2-3-7-17(15)20)11-19(23)22-26(24,25)18-8-4-5-14-12-21-10-9-16(14)18/h2-12H,1H3,(H,22,23).
What are the key properties of 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide?
3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide has a molecular weight of 386.86 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide is sourced from PubChem (CID 72688298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).