N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide

C22H22F5NO5S2 — CID 46871757

IUPACN-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H22F5NO5S2/c1-34(29,30)28-11-13-3-2-10-21(16(13)12-33-20-18(24)9-8-17(23)19(20)21)35(31,32)15-6-4-14(5-7-15)22(25,26)27/h4-9,13,16,28H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1
InChIKeyIDDAGTIBLUFZOH-PCMMCCAGSA-N
MW539.54 g/mol
LogP4.01
Rot. Bonds5

About N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide

N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide (PubChem CID 46871757) has the molecular formula C22H22F5NO5S2 and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
PubChem CID46871757
Molecular FormulaC22H22F5NO5S2
Molecular Weight539.54 g/mol
Exact Mass539.09
IUPAC NameN-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H22F5NO5S2/c1-34(29,30)28-11-13-3-2-10-21(16(13)12-33-20-18(24)9-8-17(23)19(20)21)35(31,32)15-6-4-14(5-7-15)22(25,26)27/h4-9,13,16,28H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1
InChIKeyIDDAGTIBLUFZOH-PCMMCCAGSA-N
XLogP4.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide (CID 46871757) is N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The InChIKey is IDDAGTIBLUFZOH-PCMMCCAGSA-N. The full InChI is InChI=1S/C22H22F5NO5S2/c1-34(29,30)28-11-13-3-2-10-21(16(13)12-33-20-18(24)9-8-17(23)19(20)21)35(31,32)15-6-4-14(5-7-15)22(25,26)27/h4-9,13,16,28H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1.
What are the key properties of N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide has a molecular weight of 539.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 46871757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).