4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C20H17ClFN3O3S2 — CID 4851066

IUPAC4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl
InChIInChI=1S/C20H17ClFN3O3S2/c1-3-10-25(16-7-5-15(22)6-8-16)30(27,28)18-11-14(4-9-17(18)21)19(26)24-20-23-12-13(2)29-20/h3-9,11-12H,1,10H2,2H3,(H,23,24,26)
InChIKeyMXBJPCHFJSCCGH-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.88
Rot. Bonds7

About 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 4851066) has the molecular formula C20H17ClFN3O3S2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID4851066
Molecular FormulaC20H17ClFN3O3S2
Molecular Weight465.96 g/mol
Exact Mass465.04
IUPAC Name4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl
InChIInChI=1S/C20H17ClFN3O3S2/c1-3-10-25(16-7-5-15(22)6-8-16)30(27,28)18-11-14(4-9-17(18)21)19(26)24-20-23-12-13(2)29-20/h3-9,11-12H,1,10H2,2H3,(H,23,24,26)
InChIKeyMXBJPCHFJSCCGH-UHFFFAOYSA-N
XLogP4.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(phenylsulfonyl)amino]-N-1,3-thiazol-2-ylbenzamide
CID 1309992
4-[(4-chlorophenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 1336667
4-[3-(3-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide
CID 1982030
3-[methyl(phenyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 2115997
2-[methyl(phenyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 2621052
4-[3-(4-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide
CID 3107107
2-(3-chloro-4-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 76335640
2,4-dichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 1177181
4-[methyl(phenyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 1548752
2-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1094123
4-chloro-3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide
CID 1101757
4-[3-(2-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide
CID 1981249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 4851066) is 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is MXBJPCHFJSCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S2/c1-3-10-25(16-7-5-15(22)6-8-16)30(27,28)18-11-14(4-9-17(18)21)19(26)24-20-23-12-13(2)29-20/h3-9,11-12H,1,10H2,2H3,(H,23,24,26).
What are the key properties of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 465.96 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 4851066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).