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

C23H24F5NO5S2 — CID 46890989

IUPACN-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]ethanesulfonamide
SMILESCCS(=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/C23H24F5NO5S2/c1-2-35(30,31)29-12-14-4-3-11-22(17(14)13-34-21-19(25)10-9-18(24)20(21)22)36(32,33)16-7-5-15(6-8-16)23(26,27)28/h5-10,14,17,29H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1
InChIKeyRWTJSRVZDKTKIZ-JKXTWKSPSA-N
MW553.57 g/mol
LogP4.40
Rot. Bonds6

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]ethanesulfonamide

N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]ethanesulfonamide (PubChem CID 46890989) has the molecular formula C23H24F5NO5S2 and a molecular weight of 553.57 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]ethanesulfonamide.

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]ethanesulfonamide
PubChem CID46890989
Molecular FormulaC23H24F5NO5S2
Molecular Weight553.57 g/mol
Exact Mass553.10
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]ethanesulfonamide
SMILESCCS(=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/C23H24F5NO5S2/c1-2-35(30,31)29-12-14-4-3-11-22(17(14)13-34-21-19(25)10-9-18(24)20(21)22)36(32,33)16-7-5-15(6-8-16)23(26,27)28/h5-10,14,17,29H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1
InChIKeyRWTJSRVZDKTKIZ-JKXTWKSPSA-N
XLogP4.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 54.40
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]ethanesulfonamide 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]ethanesulfonamide?
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]ethanesulfonamide (CID 46890989) 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]ethanesulfonamide.
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]ethanesulfonamide?
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]ethanesulfonamide is CCS(=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]ethanesulfonamide?
The InChIKey is RWTJSRVZDKTKIZ-JKXTWKSPSA-N. The full InChI is InChI=1S/C23H24F5NO5S2/c1-2-35(30,31)29-12-14-4-3-11-22(17(14)13-34-21-19(25)10-9-18(24)20(21)22)36(32,33)16-7-5-15(6-8-16)23(26,27)28/h5-10,14,17,29H,2-4,11-13H2,1H3/t14-,17-,22-/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]ethanesulfonamide?
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]ethanesulfonamide has a molecular weight of 553.57 g/mol, XLogP of 4.40, 6 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]ethanesulfonamide is sourced from PubChem (CID 46890989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).