4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide

C22H21ClFN3O3S — CID 55505234

IUPAC4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
SMILESCC(C)/N=c1\ccccn1C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H21ClFN3O3S/c1-15(2)25-21-6-4-5-13-27(21)22(28)19-14-18(11-12-20(19)23)31(29,30)26(3)17-9-7-16(24)8-10-17/h4-15H,1-3H3/b25-21+
InChIKeyVEZPXILDHMZRGN-NJNXFGOHSA-N
MW461.95 g/mol
LogP4.10
Rot. Bonds5

About 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide

4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide (PubChem CID 55505234) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
PubChem CID55505234
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
SMILESCC(C)/N=c1\ccccn1C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H21ClFN3O3S/c1-15(2)25-21-6-4-5-13-27(21)22(28)19-14-18(11-12-20(19)23)31(29,30)26(3)17-9-7-16(24)8-10-17/h4-15H,1-3H3/b25-21+
InChIKeyVEZPXILDHMZRGN-NJNXFGOHSA-N
XLogP4.10
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-phenyl-4-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 16611947
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
4-chloro-N-(4-fluorophenyl)-N-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 26535482
N-(2-methoxyphenyl)-N-methyl-4-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 16611942
4-chloro-N-(4-fluorophenyl)-3-(3-hydroxypiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 78800534
2-chloro-5-[methyl(phenyl)sulfamoyl]-N,N-di(propan-2-yl)benzamide
CID 78843267
2-chloro-N-cyclopropyl-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 27537238
[2-(2-fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29243383
2-chloro-N-[(S)-cyclopropyl(phenyl)methyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 41013446
4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 4869923
N,N-diethyl-2-fluoro-5-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 51327989
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 26068552

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide (CID 55505234) is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide is CC(C)/N=c1\ccccn1C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide?
The InChIKey is VEZPXILDHMZRGN-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-15(2)25-21-6-4-5-13-27(21)22(28)19-14-18(11-12-20(19)23)31(29,30)26(3)17-9-7-16(24)8-10-17/h4-15H,1-3H3/b25-21+.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide?
4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide has a molecular weight of 461.95 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55505234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).