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

C24H21ClF2N2O4S2 — CID 89436329

IUPAC3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCSc3cccnn3)C1COc1c(F)ccc(F)c12
InChIInChI=1S/C24H21ClF2N2O4S2/c25-15-3-5-16(6-4-15)35(30,31)24-10-12-32-20(9-13-34-21-2-1-11-28-29-21)17(24)14-33-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17?,20-,24-/m0/s1
InChIKeyJZCDVEDIYJKSEK-OUSZHMKWSA-N
MW539.03 g/mol
LogP5.06
Rot. Bonds6

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

3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine (PubChem CID 89436329) has the molecular formula C24H21ClF2N2O4S2 and a molecular weight of 539.03 g/mol. Its IUPAC name is 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine
PubChem CID89436329
Molecular FormulaC24H21ClF2N2O4S2
Molecular Weight539.03 g/mol
Exact Mass538.06
IUPAC Name3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCSc3cccnn3)C1COc1c(F)ccc(F)c12
InChIInChI=1S/C24H21ClF2N2O4S2/c25-15-3-5-16(6-4-15)35(30,31)24-10-12-32-20(9-13-34-21-2-1-11-28-29-21)17(24)14-33-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17?,20-,24-/m0/s1
InChIKeyJZCDVEDIYJKSEK-OUSZHMKWSA-N
XLogP5.06
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine?
The IUPAC name of 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine (CID 89436329) is 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine.
What is the SMILES notation for 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine?
The canonical SMILES for 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCSc3cccnn3)C1COc1c(F)ccc(F)c12.
What is the InChIKey of 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine?
The InChIKey is JZCDVEDIYJKSEK-OUSZHMKWSA-N. The full InChI is InChI=1S/C24H21ClF2N2O4S2/c25-15-3-5-16(6-4-15)35(30,31)24-10-12-32-20(9-13-34-21-2-1-11-28-29-21)17(24)14-33-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17?,20-,24-/m0/s1.
What are the key properties of 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine?
3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine has a molecular weight of 539.03 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]pyridazine is sourced from PubChem (CID 89436329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).