N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide

C19H22ClFN2O4S2 — CID 47030334

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-28(24,25)14-6-4-7-15(12-14)29(26,27)22-13-18(23-10-2-3-11-23)19-16(20)8-5-9-17(19)21/h4-9,12,18,22H,2-3,10-11,13H2,1H3
InChIKeyJDQWZQPQWXIGDV-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.00
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 47030334) has the molecular formula C19H22ClFN2O4S2 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID47030334
Molecular FormulaC19H22ClFN2O4S2
Molecular Weight460.98 g/mol
Exact Mass460.07
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-28(24,25)14-6-4-7-15(12-14)29(26,27)22-13-18(23-10-2-3-11-23)19-16(20)8-5-9-17(19)21/h4-9,12,18,22H,2-3,10-11,13H2,1H3
InChIKeyJDQWZQPQWXIGDV-UHFFFAOYSA-N
XLogP3.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344569
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 55559240
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47064817
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]butane-1-sulfonamide
CID 60568452
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]cyclopentanesulfonamide
CID 110304294
3-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 31481673
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863071
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 47006062

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide (CID 47030334) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is JDQWZQPQWXIGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S2/c1-28(24,25)14-6-4-7-15(12-14)29(26,27)22-13-18(23-10-2-3-11-23)19-16(20)8-5-9-17(19)21/h4-9,12,18,22H,2-3,10-11,13H2,1H3.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 460.98 g/mol, XLogP of 3.00, 7 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]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47030334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).