5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide

C18H18ClFN2O5S — CID 67126917

IUPAC5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cnc(OCC2(F)CCC3(CC2)Oc2ccccc2O3)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O5S/c19-13-9-12(28(21,23)24)10-22-16(13)25-11-17(20)5-7-18(8-6-17)26-14-3-1-2-4-15(14)27-18/h1-4,9-10H,5-8,11H2,(H2,21,23,24)
InChIKeyKMPBERLSFAHXDJ-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide

5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide (PubChem CID 67126917) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide
PubChem CID67126917
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cnc(OCC2(F)CCC3(CC2)Oc2ccccc2O3)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O5S/c19-13-9-12(28(21,23)24)10-22-16(13)25-11-17(20)5-7-18(8-6-17)26-14-3-1-2-4-15(14)27-18/h1-4,9-10H,5-8,11H2,(H2,21,23,24)
InChIKeyKMPBERLSFAHXDJ-UHFFFAOYSA-N
XLogP3.21
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide?
The IUPAC name of 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide (CID 67126917) is 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide is NS(=O)(=O)c1cnc(OCC2(F)CCC3(CC2)Oc2ccccc2O3)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide?
The InChIKey is KMPBERLSFAHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c19-13-9-12(28(21,23)24)10-22-16(13)25-11-17(20)5-7-18(8-6-17)26-14-3-1-2-4-15(14)27-18/h1-4,9-10H,5-8,11H2,(H2,21,23,24).
What are the key properties of 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide?
5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide has a molecular weight of 428.87 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(1'-fluorospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-yl)methoxy]pyridine-3-sulfonamide is sourced from PubChem (CID 67126917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).