4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C12H16BrCl2FN2O2S — CID 120707871

IUPAC4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCNC1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFN2O2S.ClH/c13-9-4-11(15)12(5-10(9)14)20(18,19)17-7-8-2-1-3-16-6-8;/h4-5,8,16-17H,1-3,6-7H2;1H
InChIKeyCSFZYURQVGVGLZ-UHFFFAOYSA-N
MW422.15 g/mol
LogP2.94
Rot. Bonds4

About 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120707871) has the molecular formula C12H16BrCl2FN2O2S and a molecular weight of 422.15 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120707871
Molecular FormulaC12H16BrCl2FN2O2S
Molecular Weight422.15 g/mol
Exact Mass419.95
IUPAC Name4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCNC1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFN2O2S.ClH/c13-9-4-11(15)12(5-10(9)14)20(18,19)17-7-8-2-1-3-16-6-8;/h4-5,8,16-17H,1-3,6-7H2;1H
InChIKeyCSFZYURQVGVGLZ-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 52.94
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

5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
2-bromo-6-chloro-4-fluoro-N-[[(3R)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696739
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968782
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968672
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720356
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
CID 119968783
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 120707871) is 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1CCCNC1)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is CSFZYURQVGVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O2S.ClH/c13-9-4-11(15)12(5-10(9)14)20(18,19)17-7-8-2-1-3-16-6-8;/h4-5,8,16-17H,1-3,6-7H2;1H.
What are the key properties of 4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 422.15 g/mol, XLogP of 2.94, 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-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120707871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).