(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

C28H31F5N2O5S2 — CID 161072498

About (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

(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 (PubChem CID 161072498) has the molecular formula C28H31F5N2O5S2 and a molecular weight of 634.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161072498
• Molecular Formula: C28H31F5N2O5S2
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.16
• IUPAC Name: (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
• SMILES: 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]3C2C[C@H]1CCN1CCCC1
• InChI: InChI=1S/C28H31F5N2O5S2/c29-22-7-8-23(30)26-25(22)27(41(36,37)18-5-3-17(4-6-18)28(31,32)33)11-9-24-20(21(27)16-40-26)15-19(42(38,39)34-24)10-14-35-12-1-2-13-35/h3-8,19-21,24,34H,1-2,9-16H2/t19-,20?,21+,24-,27+/m1/s1
• InChIKey: UCQHHMLMQNHFJV-MHWIBSTBSA-N
• XLogP: 4.62
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is 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]3C2C[C@H]1CCN1CCCC1.

What is the InChIKey of (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?

The InChIKey is UCQHHMLMQNHFJV-MHWIBSTBSA-N. The full InChI is InChI=1S/C28H31F5N2O5S2/c29-22-7-8-23(30)26-25(22)27(41(36,37)18-5-3-17(4-6-18)28(31,32)33)11-9-24-20(21(27)16-40-26)15-19(42(38,39)34-24)10-14-35-12-1-2-13-35/h3-8,19-21,24,34H,1-2,9-16H2/t19-,20?,21+,24-,27+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 634.69 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161072498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).