1-[2-[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]ethyl]pyrrolidine

C26H30ClF2NO6S2 — CID 66562941

IUPAC1-[2-[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]ethyl]pyrrolidine
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCCC1
InChIInChI=1S/C26H30ClF2NO6S2/c27-18-3-5-19(6-4-18)38(33,34)26-10-14-35-23(9-15-37(31,32)16-13-30-11-1-2-12-30)20(26)17-36-25-22(29)8-7-21(28)24(25)26/h3-8,20,23H,1-2,9-17H2/t20-,23-,26-/m0/s1
InChIKeyGHYBASSUMXFKSI-CHZKFRDHSA-N
MW590.11 g/mol
LogP3.99
Rot. Bonds8

About 1-[2-[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]ethyl]pyrrolidine

1-[2-[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]ethyl]pyrrolidine (PubChem CID 66562941) has the molecular formula C26H30ClF2NO6S2 and a molecular weight of 590.11 g/mol. Its IUPAC name is 1-[2-[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]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[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]ethyl]pyrrolidine
PubChem CID66562941
Molecular FormulaC26H30ClF2NO6S2
Molecular Weight590.11 g/mol
Exact Mass589.12
IUPAC Name1-[2-[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]ethyl]pyrrolidine
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCCC1
InChIInChI=1S/C26H30ClF2NO6S2/c27-18-3-5-19(6-4-18)38(33,34)26-10-14-35-23(9-15-37(31,32)16-13-30-11-1-2-12-30)20(26)17-36-25-22(29)8-7-21(28)24(25)26/h3-8,20,23H,1-2,9-17H2/t20-,23-,26-/m0/s1
InChIKeyGHYBASSUMXFKSI-CHZKFRDHSA-N
XLogP3.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.11
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[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]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[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]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[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]ethyl]pyrrolidine (CID 66562941) is 1-[2-[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]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[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]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[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]ethyl]pyrrolidine is O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCCC1.
What is the InChIKey of 1-[2-[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]ethyl]pyrrolidine?
The InChIKey is GHYBASSUMXFKSI-CHZKFRDHSA-N. The full InChI is InChI=1S/C26H30ClF2NO6S2/c27-18-3-5-19(6-4-18)38(33,34)26-10-14-35-23(9-15-37(31,32)16-13-30-11-1-2-12-30)20(26)17-36-25-22(29)8-7-21(28)24(25)26/h3-8,20,23H,1-2,9-17H2/t20-,23-,26-/m0/s1.
What are the key properties of 1-[2-[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]ethyl]pyrrolidine?
1-[2-[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]ethyl]pyrrolidine has a molecular weight of 590.11 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[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]ethyl]pyrrolidine is sourced from PubChem (CID 66562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).