3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide

C14H21BrN2O3S — CID 119965919

IUPAC3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)C2CCNCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-3-20-14-5-4-12(10-13(14)15)21(18,19)17(2)11-6-8-16-9-7-11/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyMQXLMXUIRXZKEA-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.22
Rot. Bonds5

About 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide

3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 119965919) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
PubChem CID119965919
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)C2CCNCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-3-20-14-5-4-12(10-13(14)15)21(18,19)17(2)11-6-8-16-9-7-11/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyMQXLMXUIRXZKEA-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
5-bromo-2-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606983
4-bromo-3-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 103828881
N-(azepan-4-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 107173129
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606910
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965987
5-bromo-2-ethoxy-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644419

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide (CID 119965919) is 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)C2CCNCC2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is MQXLMXUIRXZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-3-20-14-5-4-12(10-13(14)15)21(18,19)17(2)11-6-8-16-9-7-11/h4-5,10-11,16H,3,6-9H2,1-2H3.
What are the key properties of 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 119965919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).