(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane

C32H34F5NO5S2 — CID 159184804

IUPAC(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane
SMILESC.O=S1(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2C[C@H]1CCCc1ccccc1
InChIInChI=1S/C31H30F5NO5S2.CH4/c32-25-13-14-26(33)29-28(25)30(43(38,39)21-11-9-20(10-12-21)31(34,35)36)16-15-27-23(24(30)18-42-29)17-22(44(40,41)37-27)8-4-7-19-5-2-1-3-6-19;/h1-3,5-6,9-14,22-24,27,37H,4,7-8,15-18H2;1H4/t22-,23+,24+,27-,30+;/m1./s1
InChIKeyKNITZNGCODRWOQ-MMJSFUSTSA-N
MW671.75 g/mol
LogP6.79
Rot. Bonds6

About (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane

(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane (PubChem CID 159184804) has the molecular formula C32H34F5NO5S2 and a molecular weight of 671.75 g/mol. Its IUPAC name is (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane.

Molecular Properties

Compound Name(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane
PubChem CID159184804
Molecular FormulaC32H34F5NO5S2
Molecular Weight671.75 g/mol
Exact Mass671.18
IUPAC Name(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane
SMILESC.O=S1(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2C[C@H]1CCCc1ccccc1
InChIInChI=1S/C31H30F5NO5S2.CH4/c32-25-13-14-26(33)29-28(25)30(43(38,39)21-11-9-20(10-12-21)31(34,35)36)16-15-27-23(24(30)18-42-29)17-22(44(40,41)37-27)8-4-7-19-5-2-1-3-6-19;/h1-3,5-6,9-14,22-24,27,37H,4,7-8,15-18H2;1H4/t22-,23+,24+,27-,30+;/m1./s1
InChIKeyKNITZNGCODRWOQ-MMJSFUSTSA-N
XLogP6.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
CID 58252250
(1R,4S,7R,10S)-12,15-difluoro-4-(2-pyrrolidin-1-ylethyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 161072498
(1R,2R,4S,7S,10S)-12,15-difluoro-4-(methoxymethyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 25189136
(1S,2R,4R,7S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-4-propyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 25187781
(1R,2S,4R,7R,10S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-4-propyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 58252286
2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone
CID 25189135
2-[(1R,2S,4S,7R,10S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
CID 58252259
(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
CID 159413503
(1R,2S,7R,10S)-10-(benzenesulfonyl)-12,15-difluoro-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;ethane
CID 123471066
(6aR,7R,8R,10aS)-1,4-difluoro-7-(hydroxymethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950137
(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 143744200
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane?
The IUPAC name of (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane (CID 159184804) is (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane.
What is the SMILES notation for (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane?
The canonical SMILES for (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane is C.O=S1(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2C[C@H]1CCCc1ccccc1.
What is the InChIKey of (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane?
The InChIKey is KNITZNGCODRWOQ-MMJSFUSTSA-N. The full InChI is InChI=1S/C31H30F5NO5S2.CH4/c32-25-13-14-26(33)29-28(25)30(43(38,39)21-11-9-20(10-12-21)31(34,35)36)16-15-27-23(24(30)18-42-29)17-22(44(40,41)37-27)8-4-7-19-5-2-1-3-6-19;/h1-3,5-6,9-14,22-24,27,37H,4,7-8,15-18H2;1H4/t22-,23+,24+,27-,30+;/m1./s1.
What are the key properties of (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane?
(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane has a molecular weight of 671.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;methane is sourced from PubChem (CID 159184804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).