2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C12H13BrClFN2O2S — CID 120721700

IUPAC2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O2S/c13-10-5-9(15)6-11(14)12(10)20(18,19)17-7-8-1-3-16-4-2-8/h1,5-6,16-17H,2-4,7H2
InChIKeyUXOKJANZZPWPNJ-UHFFFAOYSA-N
MW383.67 g/mol
LogP2.44
Rot. Bonds4

About 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 120721700) has the molecular formula C12H13BrClFN2O2S and a molecular weight of 383.67 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID120721700
Molecular FormulaC12H13BrClFN2O2S
Molecular Weight383.67 g/mol
Exact Mass381.96
IUPAC Name2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O2S/c13-10-5-9(15)6-11(14)12(10)20(18,19)17-7-8-1-3-16-4-2-8/h1,5-6,16-17H,2-4,7H2
InChIKeyUXOKJANZZPWPNJ-UHFFFAOYSA-N
XLogP2.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 120721700) is 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1=CCNCC1)c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is UXOKJANZZPWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O2S/c13-10-5-9(15)6-11(14)12(10)20(18,19)17-7-8-1-3-16-4-2-8/h1,5-6,16-17H,2-4,7H2.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 383.67 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).