2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide

C14H14ClFN2O2S2 — CID 112813689

IUPAC2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCCC2)c1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O2S2/c15-10-8-9(16)6-7-13(10)22(19,20)18-14-17-11-4-2-1-3-5-12(11)21-14/h6-8H,1-5H2,(H,17,18)
InChIKeyHALUPTVAEUITGQ-UHFFFAOYSA-N
MW360.86 g/mol
LogP4.01
Rot. Bonds3

About 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide

2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide (PubChem CID 112813689) has the molecular formula C14H14ClFN2O2S2 and a molecular weight of 360.86 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide
PubChem CID112813689
Molecular FormulaC14H14ClFN2O2S2
Molecular Weight360.86 g/mol
Exact Mass360.02
IUPAC Name2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCCC2)c1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O2S2/c15-10-8-9(16)6-7-13(10)22(19,20)18-14-17-11-4-2-1-3-5-12(11)21-14/h6-8H,1-5H2,(H,17,18)
InChIKeyHALUPTVAEUITGQ-UHFFFAOYSA-N
XLogP4.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide (CID 112813689) is 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCCC2)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide?
The InChIKey is HALUPTVAEUITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S2/c15-10-8-9(16)6-7-13(10)22(19,20)18-14-17-11-4-2-1-3-5-12(11)21-14/h6-8H,1-5H2,(H,17,18).
What are the key properties of 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide?
2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide has a molecular weight of 360.86 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 112813689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).