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]-N,N-dimethylethanamine;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]ethanol;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 acetate

C70H76Cl3F6NO21S6 — CID 159302416

IUPAC2-[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]-N,N-dimethylethanamine;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]ethanol;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 acetate
SMILESCC(=O)OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CN(C)CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H28ClF2NO6S2.C24H25ClF2O8S2.C22H23ClF2O7S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17;1-15(28)33-11-13-36(29,30)12-8-21-18-14-35-23-20(27)7-6-19(26)22(23)24(18,9-10-34-21)37(31,32)17-4-2-16(25)3-5-17;23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h3-8,18,21H,9-15H2,1-2H3;2-7,18,21H,8-14H2,1H3;1-6,16,19,26H,7-13H2/t2*18-,21-,24-;16-,19-,22-/m000/s1
InChIKeyLBMPOJAWUNVDKJ-ZKXKZSQQSA-N
MW1680.11 g/mol
LogP9.79
Rot. Bonds23

About 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]-N,N-dimethylethanamine;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]ethanol;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 acetate

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]-N,N-dimethylethanamine;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]ethanol;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 acetate (PubChem CID 159302416) has the molecular formula C70H76Cl3F6NO21S6 and a molecular weight of 1680.11 g/mol. Its IUPAC name is 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]-N,N-dimethylethanamine;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]ethanol;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 acetate.

Molecular Properties

Compound Name2-[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]-N,N-dimethylethanamine;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]ethanol;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 acetate
PubChem CID159302416
Molecular FormulaC70H76Cl3F6NO21S6
Molecular Weight1680.11 g/mol
Exact Mass1677.22
IUPAC Name2-[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]-N,N-dimethylethanamine;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]ethanol;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 acetate
SMILESCC(=O)OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CN(C)CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H28ClF2NO6S2.C24H25ClF2O8S2.C22H23ClF2O7S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17;1-15(28)33-11-13-36(29,30)12-8-21-18-14-35-23-20(27)7-6-19(26)22(23)24(18,9-10-34-21)37(31,32)17-4-2-16(25)3-5-17;23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h3-8,18,21H,9-15H2,1-2H3;2-7,18,21H,8-14H2,1H3;1-6,16,19,26H,7-13H2/t2*18-,21-,24-;16-,19-,22-/m000/s1
InChIKeyLBMPOJAWUNVDKJ-ZKXKZSQQSA-N
XLogP9.79
TPSA309.99 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.11
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 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]-N,N-dimethylethanamine;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]ethanol;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 acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N,N-dimethylethanamine;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]ethanol;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 acetate?
The IUPAC name of 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]-N,N-dimethylethanamine;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]ethanol;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 acetate (CID 159302416) is 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]-N,N-dimethylethanamine;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]ethanol;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 acetate.
What is the SMILES notation for 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]-N,N-dimethylethanamine;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]ethanol;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 acetate?
The canonical SMILES for 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]-N,N-dimethylethanamine;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]ethanol;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 acetate is CC(=O)OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CN(C)CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of 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]-N,N-dimethylethanamine;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]ethanol;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 acetate?
The InChIKey is LBMPOJAWUNVDKJ-ZKXKZSQQSA-N. The full InChI is InChI=1S/C24H28ClF2NO6S2.C24H25ClF2O8S2.C22H23ClF2O7S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17;1-15(28)33-11-13-36(29,30)12-8-21-18-14-35-23-20(27)7-6-19(26)22(23)24(18,9-10-34-21)37(31,32)17-4-2-16(25)3-5-17;23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h3-8,18,21H,9-15H2,1-2H3;2-7,18,21H,8-14H2,1H3;1-6,16,19,26H,7-13H2/t2*18-,21-,24-;16-,19-,22-/m000/s1.
What are the key properties of 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]-N,N-dimethylethanamine;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]ethanol;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 acetate?
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]-N,N-dimethylethanamine;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]ethanol;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 acetate has a molecular weight of 1680.11 g/mol, XLogP of 9.79, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N,N-dimethylethanamine;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]ethanol;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 acetate is sourced from PubChem (CID 159302416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).