3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

C18H18ClFN2O4S — CID 60532237

IUPAC3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=C(COc1cccc(NS(=O)(=O)c2cccc(Cl)c2F)c1)N1CCCC1
InChIInChI=1S/C18H18ClFN2O4S/c19-15-7-4-8-16(18(15)20)27(24,25)21-13-5-3-6-14(11-13)26-12-17(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2
InChIKeyIXQULPRYYAXEIU-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.28
Rot. Bonds6

About 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 60532237) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID60532237
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=C(COc1cccc(NS(=O)(=O)c2cccc(Cl)c2F)c1)N1CCCC1
InChIInChI=1S/C18H18ClFN2O4S/c19-15-7-4-8-16(18(15)20)27(24,25)21-13-5-3-6-14(11-13)26-12-17(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2
InChIKeyIXQULPRYYAXEIU-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,5,6-pentamethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 39871455
2-[3-(2-aminoethylamino)phenoxy]-1-pyrrolidin-1-ylethanone
CID 117097629
3-chloro-2-fluoro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 60531938
4,4-dimethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 129255718
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
2-methyl-N-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]propanamide
CID 18870129
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-cyano-2-methyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propanamide
CID 60530152
(2S)-2-amino-3,3-dimethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butanamide
CID 119713860
5-bromo-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 34802754
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 60532237) is 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is O=C(COc1cccc(NS(=O)(=O)c2cccc(Cl)c2F)c1)N1CCCC1.
What is the InChIKey of 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is IXQULPRYYAXEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c19-15-7-4-8-16(18(15)20)27(24,25)21-13-5-3-6-14(11-13)26-12-17(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2.
What are the key properties of 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 412.87 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 60532237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).