4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride

C13H20BrClN2O3S — CID 120724741

IUPAC4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NC2CCNCC2C)ccc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-9-8-15-6-5-12(9)16-20(17,18)10-3-4-11(14)13(7-10)19-2;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H
InChIKeyUIYKDEUDPGKLDK-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.16
Rot. Bonds4

About 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride

4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 120724741) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
PubChem CID120724741
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NC2CCNCC2C)ccc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-9-8-15-6-5-12(9)16-20(17,18)10-3-4-11(14)13(7-10)19-2;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H
InChIKeyUIYKDEUDPGKLDK-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725010
2-bromo-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725133
4-methoxy-3,5-dimethyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725107
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
3-methyl-N-(3-methylpiperidin-4-yl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 120724685
2,4,6-trimethoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120876553
4-tert-butyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725276
methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 120724810
3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299
2,5-dichloro-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724939
3-methoxy-N-(3-methylpiperidin-4-yl)thiophene-2-sulfonamide
CID 120725164
N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (CID 120724741) is 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NC2CCNCC2C)ccc1Br.Cl.
What is the InChIKey of 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is UIYKDEUDPGKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-9-8-15-6-5-12(9)16-20(17,18)10-3-4-11(14)13(7-10)19-2;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H.
What are the key properties of 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120724741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).