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

C12H17BrClFN2O2S — CID 119968667

IUPAC4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCNC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O2S.ClH/c13-11-4-3-10(6-12(11)14)19(17,18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15-16H,1-2,5,7-8H2;1H
InChIKeyNDLCXMKGULWIJS-UHFFFAOYSA-N
MW387.70 g/mol
LogP2.29
Rot. Bonds4

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

4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119968667) has the molecular formula C12H17BrClFN2O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119968667
Molecular FormulaC12H17BrClFN2O2S
Molecular Weight387.70 g/mol
Exact Mass385.99
IUPAC Name4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCNC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O2S.ClH/c13-11-4-3-10(6-12(11)14)19(17,18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15-16H,1-2,5,7-8H2;1H
InChIKeyNDLCXMKGULWIJS-UHFFFAOYSA-N
XLogP2.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
3,4-difluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895192
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
2-oxo-N-(piperidin-3-ylmethyl)chromene-6-sulfonamide;hydrochloride
CID 119968249

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 119968667) is 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1CCCNC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NDLCXMKGULWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S.ClH/c13-11-4-3-10(6-12(11)14)19(17,18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15-16H,1-2,5,7-8H2;1H.
What are the key properties of 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 387.70 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119968667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).