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

C12H12BrClFNO4S — CID 103540926

IUPAC2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)C1
InChIInChI=1S/C12H12BrClFNO4S/c1-20-8-2-3-16(6-8)12(17)9-4-7(15)5-10(11(9)13)21(14,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyNMEKLHPQROAMNK-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.38
Rot. Bonds3

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

2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 103540926) has the molecular formula C12H12BrClFNO4S and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID103540926
Molecular FormulaC12H12BrClFNO4S
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)C1
InChIInChI=1S/C12H12BrClFNO4S/c1-20-8-2-3-16(6-8)12(17)9-4-7(15)5-10(11(9)13)21(14,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyNMEKLHPQROAMNK-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-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367201
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125147601
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 103540926) is 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is COC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)C1.
What is the InChIKey of 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is NMEKLHPQROAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO4S/c1-20-8-2-3-16(6-8)12(17)9-4-7(15)5-10(11(9)13)21(14,18)19/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride?
2-bromo-5-fluoro-3-(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-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 103540926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).