2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide

C38H36F5NO8S2 — CID 71175085

IUPAC2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CC[C@@H]2C(=O)CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C38H36F5NO8S2/c1-50-27-9-3-24(4-10-27)21-44(22-25-5-11-28(51-2)12-6-25)53(46,47)20-18-30-31-23-52-36-33(40)16-15-32(39)35(36)37(31,19-17-34(30)45)54(48,49)29-13-7-26(8-14-29)38(41,42)43/h3-16,30-31H,17-23H2,1-2H3/t30-,31-,37?/m0/s1
InChIKeyCVKCBEKYBUTTIC-YQKNXLFFSA-N
MW793.83 g/mol
LogP7.08
Rot. Bonds12

About 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide

2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide (PubChem CID 71175085) has the molecular formula C38H36F5NO8S2 and a molecular weight of 793.83 g/mol. Its IUPAC name is 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
PubChem CID71175085
Molecular FormulaC38H36F5NO8S2
Molecular Weight793.83 g/mol
Exact Mass793.18
IUPAC Name2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CC[C@@H]2C(=O)CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C38H36F5NO8S2/c1-50-27-9-3-24(4-10-27)21-44(22-25-5-11-28(51-2)12-6-25)53(46,47)20-18-30-31-23-52-36-33(40)16-15-32(39)35(36)37(31,19-17-34(30)45)54(48,49)29-13-7-26(8-14-29)38(41,42)43/h3-16,30-31H,17-23H2,1-2H3/t30-,31-,37?/m0/s1
InChIKeyCVKCBEKYBUTTIC-YQKNXLFFSA-N
XLogP7.08
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide?
The IUPAC name of 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide (CID 71175085) is 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide?
The canonical SMILES for 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CC[C@@H]2C(=O)CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1.
What is the InChIKey of 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide?
The InChIKey is CVKCBEKYBUTTIC-YQKNXLFFSA-N. The full InChI is InChI=1S/C38H36F5NO8S2/c1-50-27-9-3-24(4-10-27)21-44(22-25-5-11-28(51-2)12-6-25)53(46,47)20-18-30-31-23-52-36-33(40)16-15-32(39)35(36)37(31,19-17-34(30)45)54(48,49)29-13-7-26(8-14-29)38(41,42)43/h3-16,30-31H,17-23H2,1-2H3/t30-,31-,37?/m0/s1.
What are the key properties of 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide?
2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide has a molecular weight of 793.83 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 71175085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).