N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide

C20H24ClFN2O4S — CID 55681910

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C20H24ClFN2O4S/c1-27-14-8-9-18(28-2)19(12-14)29(25,26)23-13-17(24-10-3-4-11-24)20-15(21)6-5-7-16(20)22/h5-9,12,17,23H,3-4,10-11,13H2,1-2H3
InChIKeyIUPIQHYLESYAPU-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.61
Rot. Bonds8

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 55681910) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID55681910
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C20H24ClFN2O4S/c1-27-14-8-9-18(28-2)19(12-14)29(25,26)23-13-17(24-10-3-4-11-24)20-15(21)6-5-7-16(20)22/h5-9,12,17,23H,3-4,10-11,13H2,1-2H3
InChIKeyIUPIQHYLESYAPU-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 47030334
2,6-difluoro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017321
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
2,5-dimethoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60530202
4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
CID 55565133
5-bromo-2-methoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017257

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide (CID 55681910) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is IUPIQHYLESYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-27-14-8-9-18(28-2)19(12-14)29(25,26)23-13-17(24-10-3-4-11-24)20-15(21)6-5-7-16(20)22/h5-9,12,17,23H,3-4,10-11,13H2,1-2H3.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 442.94 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 55681910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).