4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride

C12H16BrClF2N2O2S — CID 120725020

IUPAC4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCC1CNCCC1NS(=O)(=O)c1cc(F)c(Br)cc1F.Cl
InChIInChI=1S/C12H15BrF2N2O2S.ClH/c1-7-6-16-3-2-11(7)17-20(18,19)12-5-9(14)8(13)4-10(12)15;/h4-5,7,11,16-17H,2-3,6H2,1H3;1H
InChIKeyNIHBVXRLJVBPNO-UHFFFAOYSA-N
MW405.69 g/mol
LogP2.43
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride

4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 120725020) has the molecular formula C12H16BrClF2N2O2S and a molecular weight of 405.69 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
PubChem CID120725020
Molecular FormulaC12H16BrClF2N2O2S
Molecular Weight405.69 g/mol
Exact Mass403.98
IUPAC Name4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCC1CNCCC1NS(=O)(=O)c1cc(F)c(Br)cc1F.Cl
InChIInChI=1S/C12H15BrF2N2O2S.ClH/c1-7-6-16-3-2-11(7)17-20(18,19)12-5-9(14)8(13)4-10(12)15;/h4-5,7,11,16-17H,2-3,6H2,1H3;1H
InChIKeyNIHBVXRLJVBPNO-UHFFFAOYSA-N
XLogP2.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725186
2,3,4-trifluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725034
2-bromo-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725133
2,4,5-trifluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzenesulfonamide;hydrochloride
CID 154907563
4-fluoro-2-methyl-N-[(3S,4S)-3-methylpiperidin-4-yl]benzenesulfonamide
CID 124516981
methyl 2-fluoro-6-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 120724853
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
5-chloro-2-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725193
2,4-difluoro-N-(4-methylpyrrolidin-3-yl)benzenesulfonamide
CID 104826055
4-tert-butyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725276
N-[(3S,4S)-3-methylpiperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 124516977
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (CID 120725020) is 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is CC1CNCCC1NS(=O)(=O)c1cc(F)c(Br)cc1F.Cl.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is NIHBVXRLJVBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2S.ClH/c1-7-6-16-3-2-11(7)17-20(18,19)12-5-9(14)8(13)4-10(12)15;/h4-5,7,11,16-17H,2-3,6H2,1H3;1H.
What are the key properties of 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 405.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120725020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).