(2R)-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]ethylsulfonylmethyl]pyrrolidine

C25H28ClF2NO6S2 — CID 66563478

IUPAC(2R)-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]ethylsulfonylmethyl]pyrrolidine
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C[C@H]1CCCN1
InChIInChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1
InChIKeyHJFUEOSIZHFJQY-NHGJLWFOSA-N
MW576.08 g/mol
LogP3.64
Rot. Bonds7

About (2R)-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]ethylsulfonylmethyl]pyrrolidine

(2R)-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]ethylsulfonylmethyl]pyrrolidine (PubChem CID 66563478) has the molecular formula C25H28ClF2NO6S2 and a molecular weight of 576.08 g/mol. Its IUPAC name is (2R)-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]ethylsulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-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]ethylsulfonylmethyl]pyrrolidine
PubChem CID66563478
Molecular FormulaC25H28ClF2NO6S2
Molecular Weight576.08 g/mol
Exact Mass575.10
IUPAC Name(2R)-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]ethylsulfonylmethyl]pyrrolidine
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C[C@H]1CCCN1
InChIInChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1
InChIKeyHJFUEOSIZHFJQY-NHGJLWFOSA-N
XLogP3.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-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]ethylsulfonylmethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]ethylsulfonylmethyl]pyrrolidine?
The IUPAC name of (2R)-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]ethylsulfonylmethyl]pyrrolidine (CID 66563478) is (2R)-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]ethylsulfonylmethyl]pyrrolidine.
What is the SMILES notation for (2R)-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]ethylsulfonylmethyl]pyrrolidine?
The canonical SMILES for (2R)-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]ethylsulfonylmethyl]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)C[C@H]1CCCN1.
What is the InChIKey of (2R)-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]ethylsulfonylmethyl]pyrrolidine?
The InChIKey is HJFUEOSIZHFJQY-NHGJLWFOSA-N. The full InChI is InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1.
What are the key properties of (2R)-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]ethylsulfonylmethyl]pyrrolidine?
(2R)-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]ethylsulfonylmethyl]pyrrolidine has a molecular weight of 576.08 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]ethylsulfonylmethyl]pyrrolidine is sourced from PubChem (CID 66563478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).