5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine

C26H24ClF2NO7S2 — CID 71510158

IUPAC5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine
SMILESCOc1ccc(S(=O)(=O)CC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cn1
InChIInChI=1S/C26H24ClF2NO7S2/c1-35-23-9-6-18(14-30-23)38(31,32)13-10-22-19-15-37-25-21(29)8-7-20(28)24(25)26(19,11-12-36-22)39(33,34)17-4-2-16(27)3-5-17/h2-9,14,19,22H,10-13,15H2,1H3/t19-,22-,26-/m0/s1
InChIKeyUYILXESMUHERMW-NHZRIVAWSA-N
MW600.06 g/mol
LogP4.35
Rot. Bonds7

About 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine

5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine (PubChem CID 71510158) has the molecular formula C26H24ClF2NO7S2 and a molecular weight of 600.06 g/mol. Its IUPAC name is 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine
PubChem CID71510158
Molecular FormulaC26H24ClF2NO7S2
Molecular Weight600.06 g/mol
Exact Mass599.07
IUPAC Name5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine
SMILESCOc1ccc(S(=O)(=O)CC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cn1
InChIInChI=1S/C26H24ClF2NO7S2/c1-35-23-9-6-18(14-30-23)38(31,32)13-10-22-19-15-37-25-21(29)8-7-20(28)24(25)26(19,11-12-36-22)39(33,34)17-4-2-16(27)3-5-17/h2-9,14,19,22H,10-13,15H2,1H3/t19-,22-,26-/m0/s1
InChIKeyUYILXESMUHERMW-NHZRIVAWSA-N
XLogP4.35
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.06
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine?
The IUPAC name of 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine (CID 71510158) is 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine.
What is the SMILES notation for 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine?
The canonical SMILES for 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine is COc1ccc(S(=O)(=O)CC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cn1.
What is the InChIKey of 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine?
The InChIKey is UYILXESMUHERMW-NHZRIVAWSA-N. The full InChI is InChI=1S/C26H24ClF2NO7S2/c1-35-23-9-6-18(14-30-23)38(31,32)13-10-22-19-15-37-25-21(29)8-7-20(28)24(25)26(19,11-12-36-22)39(33,34)17-4-2-16(27)3-5-17/h2-9,14,19,22H,10-13,15H2,1H3/t19-,22-,26-/m0/s1.
What are the key properties of 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine?
5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine has a molecular weight of 600.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-2-methoxypyridine is sourced from PubChem (CID 71510158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).