2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

C25H23ClFN3O6S — CID 5156730

IUPAC2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2ccccc2OC)ccc1Cl
InChIInChI=1S/C25H23ClFN3O6S/c1-3-14-30(19-11-9-18(27)10-12-19)37(33,34)23-15-17(8-13-20(23)26)25(32)29-28-24(31)16-36-22-7-5-4-6-21(22)35-2/h3-13,15H,1,14,16H2,2H3,(H,28,31)(H,29,32)
InChIKeyIDPQEIAAGMLDQF-UHFFFAOYSA-N
MW547.99 g/mol
LogP3.71
Rot. Bonds10

About 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 5156730) has the molecular formula C25H23ClFN3O6S and a molecular weight of 547.99 g/mol. Its IUPAC name is 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID5156730
Molecular FormulaC25H23ClFN3O6S
Molecular Weight547.99 g/mol
Exact Mass547.10
IUPAC Name2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2ccccc2OC)ccc1Cl
InChIInChI=1S/C25H23ClFN3O6S/c1-3-14-30(19-11-9-18(27)10-12-19)37(33,34)23-15-17(8-13-20(23)26)25(32)29-28-24(31)16-36-22-7-5-4-6-21(22)35-2/h3-13,15H,1,14,16H2,2H3,(H,28,31)(H,29,32)
InChIKeyIDPQEIAAGMLDQF-UHFFFAOYSA-N
XLogP3.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
2-chloro-N-phenyl-N-prop-2-enyl-5-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 26533725
4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 4851066
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-propylbenzamide
CID 32736718
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16552544
4-chloro-N-(2-chlorophenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26575051
N-(4-carbamoylphenyl)-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26253060
2,5-dichloro-N-(2-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507319
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-(1H-pyrazol-5-yl)benzamide
CID 52754440
4-chloro-N-methyl-N-(2-phenoxyethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 31213510
4-chloro-N-(4-methyl-2-pyridinyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 35029142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (CID 5156730) is 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2ccccc2OC)ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IDPQEIAAGMLDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O6S/c1-3-14-30(19-11-9-18(27)10-12-19)37(33,34)23-15-17(8-13-20(23)26)25(32)29-28-24(31)16-36-22-7-5-4-6-21(22)35-2/h3-13,15H,1,14,16H2,2H3,(H,28,31)(H,29,32).
What are the key properties of 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 547.99 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-fluorophenyl)-5-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 5156730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).