10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine

C18H16ClF2NO3S — CID 67006405

IUPAC10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)C12CCCNC1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H16ClF2NO3S/c19-11-2-4-12(5-3-11)26(23,24)18-8-1-9-22-15(18)10-25-17-14(21)7-6-13(20)16(17)18/h2-7,15,22H,1,8-10H2
InChIKeyNNBDXZJGOPRHDA-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.43
Rot. Bonds2

About 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine

10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine (PubChem CID 67006405) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine
PubChem CID67006405
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)C12CCCNC1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H16ClF2NO3S/c19-11-2-4-12(5-3-11)26(23,24)18-8-1-9-22-15(18)10-25-17-14(21)7-6-13(20)16(17)18/h2-7,15,22H,1,8-10H2
InChIKeyNNBDXZJGOPRHDA-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine?
The IUPAC name of 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine (CID 67006405) is 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine.
What is the SMILES notation for 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine?
The canonical SMILES for 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine is O=S(=O)(c1ccc(Cl)cc1)C12CCCNC1COc1c(F)ccc(F)c12.
What is the InChIKey of 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine?
The InChIKey is NNBDXZJGOPRHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c19-11-2-4-12(5-3-11)26(23,24)18-8-1-9-22-15(18)10-25-17-14(21)7-6-13(20)16(17)18/h2-7,15,22H,1,8-10H2.
What are the key properties of 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine?
10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine has a molecular weight of 399.85 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-1,2,3,4,4a,5-hexahydrochromeno[3,4-b]pyridine is sourced from PubChem (CID 67006405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).