N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide

C18H19ClN2O5S2 — CID 55896274

IUPACN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C18H19ClN2O5S2/c1-27(23,24)16-6-2-3-7-17(16)28(25,26)20-15-9-8-13(19)12-14(15)18(22)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11H2,1H3
InChIKeyRGXIMCPUCQVJEF-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.78
Rot. Bonds5

About N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 55896274) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide
PubChem CID55896274
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C18H19ClN2O5S2/c1-27(23,24)16-6-2-3-7-17(16)28(25,26)20-15-9-8-13(19)12-14(15)18(22)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11H2,1H3
InChIKeyRGXIMCPUCQVJEF-UHFFFAOYSA-N
XLogP2.78
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
N-[4-chloro-2-(piperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169371025
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 60534962
3-chloro-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzenesulfonamide
CID 60534932
N-[2-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]benzenesulfonamide
CID 119374273
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
N-[2-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]benzenesulfonamide
CID 119378827
N-[2-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]benzenesulfonamide;hydrochloride
CID 119378826
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 60534480
4-chloro-2-fluoro-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 24663261

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide (CID 55896274) is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide?
The InChIKey is RGXIMCPUCQVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-27(23,24)16-6-2-3-7-17(16)28(25,26)20-15-9-8-13(19)12-14(15)18(22)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11H2,1H3.
What are the key properties of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide?
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 442.95 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55896274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).