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

C24H26F5NO5S2 — CID 46891242

IUPACN-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)S(C)(=O)=O
InChIInChI=1S/C24H26F5NO5S2/c1-3-30(36(2,31)32)13-15-5-4-12-23(18(15)14-35-22-20(26)11-10-19(25)21(22)23)37(33,34)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,3-5,12-14H2,1-2H3/t15-,18-,23-/m0/s1
InChIKeyDMIBVMWLZZLALH-WIRVKHDMSA-N
MW567.60 g/mol
LogP4.74
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]-N-ethylmethanesulfonamide

N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-N-ethylmethanesulfonamide (PubChem CID 46891242) has the molecular formula C24H26F5NO5S2 and a molecular weight of 567.60 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]-N-ethylmethanesulfonamide.

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]-N-ethylmethanesulfonamide
PubChem CID46891242
Molecular FormulaC24H26F5NO5S2
Molecular Weight567.60 g/mol
Exact Mass567.12
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]-N-ethylmethanesulfonamide
SMILESCCN(C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)S(C)(=O)=O
InChIInChI=1S/C24H26F5NO5S2/c1-3-30(36(2,31)32)13-15-5-4-12-23(18(15)14-35-22-20(26)11-10-19(25)21(22)23)37(33,34)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,3-5,12-14H2,1-2H3/t15-,18-,23-/m0/s1
InChIKeyDMIBVMWLZZLALH-WIRVKHDMSA-N
XLogP4.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
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]-N-ethylmethanesulfonamide 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]-N-ethylmethanesulfonamide?
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]-N-ethylmethanesulfonamide (CID 46891242) 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]-N-ethylmethanesulfonamide.
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]-N-ethylmethanesulfonamide?
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]-N-ethylmethanesulfonamide is CCN(C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)S(C)(=O)=O.
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]-N-ethylmethanesulfonamide?
The InChIKey is DMIBVMWLZZLALH-WIRVKHDMSA-N. The full InChI is InChI=1S/C24H26F5NO5S2/c1-3-30(36(2,31)32)13-15-5-4-12-23(18(15)14-35-22-20(26)11-10-19(25)21(22)23)37(33,34)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,3-5,12-14H2,1-2H3/t15-,18-,23-/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]-N-ethylmethanesulfonamide?
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 567.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 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]-N-ethylmethanesulfonamide is sourced from PubChem (CID 46891242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).