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

C13H14BrClFNO3S — CID 65367201

IUPAC2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)CC1
InChIInChI=1S/C13H14BrClFNO3S/c1-8-2-4-17(5-3-8)13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,2-5H2,1H3
InChIKeyBKGWHVUGFBQVNP-UHFFFAOYSA-N
MW398.68 g/mol
LogP3.39
Rot. Bonds2

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

2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65367201) has the molecular formula C13H14BrClFNO3S and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID65367201
Molecular FormulaC13H14BrClFNO3S
Molecular Weight398.68 g/mol
Exact Mass396.96
IUPAC Name2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)CC1
InChIInChI=1S/C13H14BrClFNO3S/c1-8-2-4-17(5-3-8)13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,2-5H2,1H3
InChIKeyBKGWHVUGFBQVNP-UHFFFAOYSA-N
XLogP3.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
5-chloro-2-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367301
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088
2,5-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65370004
[2,5-dibromo-4-(4-methylpiperidine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 30478701
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride (CID 65367201) is 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride is CC1CCN(C(=O)c2cc(F)cc(S(=O)(=O)Cl)c2Br)CC1.
What is the InChIKey of 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is BKGWHVUGFBQVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO3S/c1-8-2-4-17(5-3-8)13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,2-5H2,1H3.
What are the key properties of 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride?
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 398.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).