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-tert-butylacetamide

C26H30ClF2NO7S2 — CID 66562748

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-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C26H30ClF2NO7S2/c1-25(2,3)30-22(31)15-38(32,33)13-10-21-18-14-37-24-20(29)9-8-19(28)23(24)26(18,11-12-36-21)39(34,35)17-6-4-16(27)5-7-17/h4-9,18,21H,10-15H2,1-3H3,(H,30,31)/t18-,21-,26-/m0/s1
InChIKeyCCWOANJBAOZZSZ-JCWFFFCVSA-N
MW606.11 g/mol
LogP3.80
Rot. Bonds7

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-tert-butylacetamide

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-tert-butylacetamide (PubChem CID 66562748) has the molecular formula C26H30ClF2NO7S2 and a molecular weight of 606.11 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-tert-butylacetamide.

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-tert-butylacetamide
PubChem CID66562748
Molecular FormulaC26H30ClF2NO7S2
Molecular Weight606.11 g/mol
Exact Mass605.11
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-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C26H30ClF2NO7S2/c1-25(2,3)30-22(31)15-38(32,33)13-10-21-18-14-37-24-20(29)9-8-19(28)23(24)26(18,11-12-36-21)39(34,35)17-6-4-16(27)5-7-17/h4-9,18,21H,10-15H2,1-3H3,(H,30,31)/t18-,21-,26-/m0/s1
InChIKeyCCWOANJBAOZZSZ-JCWFFFCVSA-N
XLogP3.80
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.11
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butylacetamide 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-tert-butylacetamide?
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-tert-butylacetamide (CID 66562748) 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-tert-butylacetamide.
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-tert-butylacetamide?
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-tert-butylacetamide is CC(C)(C)NC(=O)CS(=O)(=O)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-tert-butylacetamide?
The InChIKey is CCWOANJBAOZZSZ-JCWFFFCVSA-N. The full InChI is InChI=1S/C26H30ClF2NO7S2/c1-25(2,3)30-22(31)15-38(32,33)13-10-21-18-14-37-24-20(29)9-8-19(28)23(24)26(18,11-12-36-21)39(34,35)17-6-4-16(27)5-7-17/h4-9,18,21H,10-15H2,1-3H3,(H,30,31)/t18-,21-,26-/m0/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-tert-butylacetamide?
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-tert-butylacetamide has a molecular weight of 606.11 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-tert-butylacetamide is sourced from PubChem (CID 66562748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).