4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride

C13H18BrCl2FN2O2S — CID 120720356

IUPAC4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2cc(Cl)c(Br)cc2F)CCNCC1.Cl
InChIInChI=1S/C13H17BrClFN2O2S.ClH/c1-13(2-4-17-5-3-13)8-18-21(19,20)12-7-10(15)9(14)6-11(12)16;/h6-7,17-18H,2-5,8H2,1H3;1H
InChIKeyUIBZVRFTPLJZHA-UHFFFAOYSA-N
MW436.17 g/mol
LogP3.33
Rot. Bonds4

About 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride

4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride (PubChem CID 120720356) has the molecular formula C13H18BrCl2FN2O2S and a molecular weight of 436.17 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
PubChem CID120720356
Molecular FormulaC13H18BrCl2FN2O2S
Molecular Weight436.17 g/mol
Exact Mass433.96
IUPAC Name4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2cc(Cl)c(Br)cc2F)CCNCC1.Cl
InChIInChI=1S/C13H17BrClFN2O2S.ClH/c1-13(2-4-17-5-3-13)8-18-21(19,20)12-7-10(15)9(14)6-11(12)16;/h6-7,17-18H,2-5,8H2,1H3;1H
InChIKeyUIBZVRFTPLJZHA-UHFFFAOYSA-N
XLogP3.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.17
LogP ≤ 53.33
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-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719849
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720177
4-fluoro-3,5-dimethyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720559
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 120708578
2-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720518
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120720257
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 116527979
N-[2-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 120720457
2-chloro-5-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720825
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride (CID 120720356) is 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride is CC1(CNS(=O)(=O)c2cc(Cl)c(Br)cc2F)CCNCC1.Cl.
What is the InChIKey of 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride?
The InChIKey is UIBZVRFTPLJZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClFN2O2S.ClH/c1-13(2-4-17-5-3-13)8-18-21(19,20)12-7-10(15)9(14)6-11(12)16;/h6-7,17-18H,2-5,8H2,1H3;1H.
What are the key properties of 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride?
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride has a molecular weight of 436.17 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).