N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide

C18H18ClFN2O3S — CID 60534962

IUPACN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C18H18ClFN2O3S/c1-12-4-6-14(11-16(12)20)26(24,25)21-17-7-5-13(19)10-15(17)18(23)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyKQKMBKNDLHIQQD-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.82
Rot. Bonds4

About N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 60534962) has the molecular formula C18H18ClFN2O3S and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID60534962
Molecular FormulaC18H18ClFN2O3S
Molecular Weight396.87 g/mol
Exact Mass396.07
IUPAC NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C18H18ClFN2O3S/c1-12-4-6-14(11-16(12)20)26(24,25)21-17-7-5-13(19)10-15(17)18(23)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyKQKMBKNDLHIQQD-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-2-(piperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169371025
N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
3-chloro-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzenesulfonamide
CID 60534932
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide
CID 55896274
N-(2-fluorophenyl)-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 8707607
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 60534480
N-(4-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063323
N-(5-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063322
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
N-[2-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]benzenesulfonamide
CID 119374273
5-(tert-butylsulfamoyl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 55727057

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide (CID 60534962) is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)cc1F.
What is the InChIKey of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is KQKMBKNDLHIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3S/c1-12-4-6-14(11-16(12)20)26(24,25)21-17-7-5-13(19)10-15(17)18(23)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3.
What are the key properties of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide?
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 396.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 60534962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).