5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride

C13H12Cl2FNO3S — CID 65372148

IUPAC5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(S(=O)(=O)Cl)c(Cl)cc1F)N1CC2CCC1C2
InChIInChI=1S/C13H12Cl2FNO3S/c14-10-5-11(16)9(4-12(10)21(15,19)20)13(18)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2
InChIKeyHPINJAFPGWKYMH-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.03
Rot. Bonds2

About 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride

5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride (PubChem CID 65372148) has the molecular formula C13H12Cl2FNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
PubChem CID65372148
Molecular FormulaC13H12Cl2FNO3S
Molecular Weight352.21 g/mol
Exact Mass350.99
IUPAC Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(S(=O)(=O)Cl)c(Cl)cc1F)N1CC2CCC1C2
InChIInChI=1S/C13H12Cl2FNO3S/c14-10-5-11(16)9(4-12(10)21(15,19)20)13(18)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2
InChIKeyHPINJAFPGWKYMH-UHFFFAOYSA-N
XLogP3.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride (CID 65372148) is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride is O=C(c1cc(S(=O)(=O)Cl)c(Cl)cc1F)N1CC2CCC1C2.
What is the InChIKey of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride?
The InChIKey is HPINJAFPGWKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO3S/c14-10-5-11(16)9(4-12(10)21(15,19)20)13(18)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2.
What are the key properties of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride?
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride has a molecular weight of 352.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65372148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).