2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride

C12H12BrClFNO4S — CID 103540919

IUPAC2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)cc2F)C1
InChIInChI=1S/C12H12BrClFNO4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyASJTYNDCUBHCFZ-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.38
Rot. Bonds3

About 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride

2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 103540919) has the molecular formula C12H12BrClFNO4S and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID103540919
Molecular FormulaC12H12BrClFNO4S
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)cc2F)C1
InChIInChI=1S/C12H12BrClFNO4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyASJTYNDCUBHCFZ-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
2-fluoro-5-(3-methoxypiperidine-1-carbonyl)benzenesulfonyl chloride
CID 102970898
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 103540919) is 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is COC1CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)cc2F)C1.
What is the InChIKey of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is ASJTYNDCUBHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO4S/c1-20-7-2-3-16(6-7)12(17)8-4-11(21(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 400.65 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 103540919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).