3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

C24H20ClN3O5S — CID 55339846

IUPAC3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C24H20ClN3O5S/c1-2-12-28(21-9-4-3-8-19(21)25)34(31,32)18-7-5-6-16(13-18)24(30)26-17-10-11-22-20(14-17)27-23(29)15-33-22/h2-11,13-14H,1,12,15H2,(H,26,30)(H,27,29)
InChIKeyRCQIIZCEKLAQQU-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.30
Rot. Bonds7

About 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (PubChem CID 55339846) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
PubChem CID55339846
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C24H20ClN3O5S/c1-2-12-28(21-9-4-3-8-19(21)25)34(31,32)18-7-5-6-16(13-18)24(30)26-17-10-11-22-20(14-17)27-23(29)15-33-22/h2-11,13-14H,1,12,15H2,(H,26,30)(H,27,29)
InChIKeyRCQIIZCEKLAQQU-UHFFFAOYSA-N
XLogP4.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
CID 112761323
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 112844113
3-(dimethylamino)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153492
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 38376348
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474
N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 86878865
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (CID 55339846) is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.
What is the SMILES notation for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The canonical SMILES for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The InChIKey is RCQIIZCEKLAQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-2-12-28(21-9-4-3-8-19(21)25)34(31,32)18-7-5-6-16(13-18)24(30)26-17-10-11-22-20(14-17)27-23(29)15-33-22/h2-11,13-14H,1,12,15H2,(H,26,30)(H,27,29).
What are the key properties of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide has a molecular weight of 497.96 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is sourced from PubChem (CID 55339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).