3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C14H20BrClN2O3S — CID 120721735

IUPAC3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1Br.Cl
InChIInChI=1S/C14H19BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-10-11-5-7-16-8-6-11;/h3-5,9,16-17H,2,6-8,10H2,1H3;1H
InChIKeyQBGQKRHOZCHRHN-UHFFFAOYSA-N
MW411.75 g/mol
LogP2.47
Rot. Bonds6

About 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721735) has the molecular formula C14H20BrClN2O3S and a molecular weight of 411.75 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721735
Molecular FormulaC14H20BrClN2O3S
Molecular Weight411.75 g/mol
Exact Mass410.01
IUPAC Name3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1Br.Cl
InChIInChI=1S/C14H19BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-10-11-5-7-16-8-6-11;/h3-5,9,16-17H,2,6-8,10H2,1H3;1H
InChIKeyQBGQKRHOZCHRHN-UHFFFAOYSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
4-fluoro-3-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721783
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
5-bromo-2,4-dimethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721839
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721735) is 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is CCOc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1Br.Cl.
What is the InChIKey of 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is QBGQKRHOZCHRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-10-11-5-7-16-8-6-11;/h3-5,9,16-17H,2,6-8,10H2,1H3;1H.
What are the key properties of 3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 411.75 g/mol, XLogP of 2.47, 6 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-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).