N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide

C24H26F5NO7S3 — CID 58950335

IUPACN-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)S(C)(=O)=O
InChIInChI=1S/C24H26F5NO7S3/c1-38(31,32)30(39(2,33)34)12-10-15-9-11-23(40(35,36)18-5-3-16(4-6-18)24(27,28)29)17(13-15)14-37-22-20(26)8-7-19(25)21(22)23/h3-8,15,17H,9-14H2,1-2H3/t15-,17+,23-/m0/s1
InChIKeyBZVBCQSJOHYQOD-JCEJCQQGSA-N
MW631.66 g/mol
LogP4.07
Rot. Bonds7

About N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide

N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 58950335) has the molecular formula C24H26F5NO7S3 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide
PubChem CID58950335
Molecular FormulaC24H26F5NO7S3
Molecular Weight631.66 g/mol
Exact Mass631.08
IUPAC NameN-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)S(C)(=O)=O
InChIInChI=1S/C24H26F5NO7S3/c1-38(31,32)30(39(2,33)34)12-10-15-9-11-23(40(35,36)18-5-3-16(4-6-18)24(27,28)29)17(13-15)14-37-22-20(26)8-7-19(25)21(22)23/h3-8,15,17H,9-14H2,1-2H3/t15-,17+,23-/m0/s1
InChIKeyBZVBCQSJOHYQOD-JCEJCQQGSA-N
XLogP4.07
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide (CID 58950335) is N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(CC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is BZVBCQSJOHYQOD-JCEJCQQGSA-N. The full InChI is InChI=1S/C24H26F5NO7S3/c1-38(31,32)30(39(2,33)34)12-10-15-9-11-23(40(35,36)18-5-3-16(4-6-18)24(27,28)29)17(13-15)14-37-22-20(26)8-7-19(25)21(22)23/h3-8,15,17H,9-14H2,1-2H3/t15-,17+,23-/m0/s1.
What are the key properties of N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide?
N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 631.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58950335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).