5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride

C14H17BrClNO3S — CID 65372117

IUPAC5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H17BrClNO3S/c1-3-11-5-4-6-17(11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3
InChIKeyFHCUTKOEZQWAHG-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.70
Rot. Bonds3

About 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride

5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride (PubChem CID 65372117) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
PubChem CID65372117
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H17BrClNO3S/c1-3-11-5-4-6-17(11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3
InChIKeyFHCUTKOEZQWAHG-UHFFFAOYSA-N
XLogP3.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388766
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
CID 65371928
4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride
CID 81454897
5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride
CID 104692762
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370705

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride (CID 65372117) is 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride is CCC1CCCN1C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is FHCUTKOEZQWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-3-11-5-4-6-17(11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65372117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).