4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide

C20H22ClFN2O3S — CID 171822781

IUPAC4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(F)cc(C(=O)N3CCC[C@H]3C)c2)c(C)cc1Cl
InChIInChI=1S/C20H22ClFN2O3S/c1-12-8-19(13(2)7-18(12)21)28(26,27)23-17-10-15(9-16(22)11-17)20(25)24-6-4-5-14(24)3/h7-11,14,23H,4-6H2,1-3H3/t14-/m1/s1
InChIKeyHDGXUORHOQSTQN-CQSZACIVSA-N
MW424.93 g/mol
LogP4.52
Rot. Bonds4

About 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 171822781) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID171822781
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(F)cc(C(=O)N3CCC[C@H]3C)c2)c(C)cc1Cl
InChIInChI=1S/C20H22ClFN2O3S/c1-12-8-19(13(2)7-18(12)21)28(26,27)23-17-10-15(9-16(22)11-17)20(25)24-6-4-5-14(24)3/h7-11,14,23H,4-6H2,1-3H3/t14-/m1/s1
InChIKeyHDGXUORHOQSTQN-CQSZACIVSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 174347208
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299
4-chloro-N-(3,5-dichlorophenyl)-2,5-dimethylbenzenesulfonamide
CID 22773548
2,5-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65370004
1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 123366521
3-fluoro-2-methyl-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368363
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
[3-fluoro-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]boronic acid
CID 99738102
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride
CID 119633999
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide (CID 171822781) is 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc(F)cc(C(=O)N3CCC[C@H]3C)c2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is HDGXUORHOQSTQN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-12-8-19(13(2)7-18(12)21)28(26,27)23-17-10-15(9-16(22)11-17)20(25)24-6-4-5-14(24)3/h7-11,14,23H,4-6H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 171822781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).