3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride

C12H12ClF2NO4S — CID 103540928

IUPAC3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(S(=O)(=O)Cl)cc(F)c2F)C1
InChIInChI=1S/C12H12ClF2NO4S/c1-20-7-2-3-16(6-7)12(17)9-4-8(21(13,18)19)5-10(14)11(9)15/h4-5,7H,2-3,6H2,1H3
InChIKeyPORWUZCSIXDIGT-UHFFFAOYSA-N
MW339.75 g/mol
LogP1.75
Rot. Bonds3

About 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride

3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 103540928) has the molecular formula C12H12ClF2NO4S and a molecular weight of 339.75 g/mol. Its IUPAC name is 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID103540928
Molecular FormulaC12H12ClF2NO4S
Molecular Weight339.75 g/mol
Exact Mass339.01
IUPAC Name3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(S(=O)(=O)Cl)cc(F)c2F)C1
InChIInChI=1S/C12H12ClF2NO4S/c1-20-7-2-3-16(6-7)12(17)9-4-8(21(13,18)19)5-10(14)11(9)15/h4-5,7H,2-3,6H2,1H3
InChIKeyPORWUZCSIXDIGT-UHFFFAOYSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
CID 65371928
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538449
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 103540928) is 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is COC1CCN(C(=O)c2cc(S(=O)(=O)Cl)cc(F)c2F)C1.
What is the InChIKey of 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is PORWUZCSIXDIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4S/c1-20-7-2-3-16(6-7)12(17)9-4-8(21(13,18)19)5-10(14)11(9)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 339.75 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 103540928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).