2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide

C23H26ClF2NO6S2 — CID 54586561

IUPAC2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C23H26ClF2NO6S2/c1-27(2)34(28,29)14-13-33-22-11-3-4-12-23(22,35(30,31)17-7-5-16(24)6-8-17)20-18(25)9-10-19(26)21(20)32-15-22/h5-10H,3-4,11-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyKJVVDYAISIEECM-XZOQPEGZSA-N
MW550.05 g/mol
LogP3.90
Rot. Bonds7

About 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide

2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide (PubChem CID 54586561) has the molecular formula C23H26ClF2NO6S2 and a molecular weight of 550.05 g/mol. Its IUPAC name is 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide
PubChem CID54586561
Molecular FormulaC23H26ClF2NO6S2
Molecular Weight550.05 g/mol
Exact Mass549.09
IUPAC Name2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C23H26ClF2NO6S2/c1-27(2)34(28,29)14-13-33-22-11-3-4-12-23(22,35(30,31)17-7-5-16(24)6-8-17)20-18(25)9-10-19(26)21(20)32-15-22/h5-10H,3-4,11-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyKJVVDYAISIEECM-XZOQPEGZSA-N
XLogP3.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.05
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide (CID 54586561) is 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2.
What is the InChIKey of 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide?
The InChIKey is KJVVDYAISIEECM-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H26ClF2NO6S2/c1-27(2)34(28,29)14-13-33-22-11-3-4-12-23(22,35(30,31)17-7-5-16(24)6-8-17)20-18(25)9-10-19(26)21(20)32-15-22/h5-10H,3-4,11-15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide?
2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide has a molecular weight of 550.05 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 54586561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).