3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride

C14H17BrClNO3S — CID 65370791

IUPAC3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride
SMILESCCC1CCN(C(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H17BrClNO3S/c1-2-10-3-5-17(6-4-10)14(18)11-7-12(15)9-13(8-11)21(16,19)20/h7-10H,2-6H2,1H3
InChIKeyIHPKARNVAWVZHK-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.64
Rot. Bonds3

About 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride

3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65370791) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID65370791
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride
SMILESCCC1CCN(C(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H17BrClNO3S/c1-2-10-3-5-17(6-4-10)14(18)11-7-12(15)9-13(8-11)21(16,19)20/h7-10H,2-6H2,1H3
InChIKeyIHPKARNVAWVZHK-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
5-(4-ethylpiperidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 65371176
3-(4-ethylpiperidine-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 65370983
3-chloro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366949
3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride
CID 65372090
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
(4-bromo-2-hydroxyphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 47436089
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride (CID 65370791) is 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride is CCC1CCN(C(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)CC1.
What is the InChIKey of 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is IHPKARNVAWVZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-2-10-3-5-17(6-4-10)14(18)11-7-12(15)9-13(8-11)21(16,19)20/h7-10H,2-6H2,1H3.
What are the key properties of 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride?
3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).