3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride

C13H20BrClN2O3S — CID 119964398

IUPAC3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NC2CCCNC2)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-2-19-13-6-5-11(8-12(13)14)20(17,18)16-10-4-3-7-15-9-10;/h5-6,8,10,15-16H,2-4,7,9H2,1H3;1H
InChIKeyNQLJLTGSNOJZHD-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.30
Rot. Bonds5

About 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride

3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119964398) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119964398
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NC2CCCNC2)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-2-19-13-6-5-11(8-12(13)14)20(17,18)16-10-4-3-7-15-9-10;/h5-6,8,10,15-16H,2-4,7,9H2,1H3;1H
InChIKeyNQLJLTGSNOJZHD-UHFFFAOYSA-N
XLogP2.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
3-bromo-4-chloro-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 106606906
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
3-ethylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964250
2-[(3,4-diethoxyphenyl)sulfonylamino]-N-piperidin-3-ylacetamide;hydrochloride
CID 119424877
3-bromo-N-piperidin-3-ylbenzenesulfonamide
CID 63321214
4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964408
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
4-pentoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964352

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride (CID 119964398) is 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride is CCOc1ccc(S(=O)(=O)NC2CCCNC2)cc1Br.Cl.
What is the InChIKey of 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is NQLJLTGSNOJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-2-19-13-6-5-11(8-12(13)14)20(17,18)16-10-4-3-7-15-9-10;/h5-6,8,10,15-16H,2-4,7,9H2,1H3;1H.
What are the key properties of 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119964398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).