[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate

C25H27F4N3O3S — CID 74220988

IUPAC[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate
SMILESCC[C@]12CC[C@@](OS(N)(=O)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27F4N3O3S/c1-2-23-10-11-24(25(27,28)29,35-36(30,33)34)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-31-32(22)20-8-6-19(26)7-9-20/h6-9,12-13,15,18H,2-5,10-11,14H2,1H3,(H2,30,33,34)/t18-,23-,24-/m0/s1
InChIKeyAOWXGZATSAJDGW-NWVWQQAFSA-N
MW525.57 g/mol
LogP5.47
Rot. Bonds4

About [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate

[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate (PubChem CID 74220988) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate.

Molecular Properties

Compound Name[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate
PubChem CID74220988
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate
SMILESCC[C@]12CC[C@@](OS(N)(=O)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27F4N3O3S/c1-2-23-10-11-24(25(27,28)29,35-36(30,33)34)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-31-32(22)20-8-6-19(26)7-9-20/h6-9,12-13,15,18H,2-5,10-11,14H2,1H3,(H2,30,33,34)/t18-,23-,24-/m0/s1
InChIKeyAOWXGZATSAJDGW-NWVWQQAFSA-N
XLogP5.47
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate?
The IUPAC name of [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate (CID 74220988) is [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate.
What is the SMILES notation for [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate?
The canonical SMILES for [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate is CC[C@]12CC[C@@](OS(N)(=O)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate?
The InChIKey is AOWXGZATSAJDGW-NWVWQQAFSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-2-23-10-11-24(25(27,28)29,35-36(30,33)34)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-31-32(22)20-8-6-19(26)7-9-20/h6-9,12-13,15,18H,2-5,10-11,14H2,1H3,(H2,30,33,34)/t18-,23-,24-/m0/s1.
What are the key properties of [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate?
[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate has a molecular weight of 525.57 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl] sulfamate is sourced from PubChem (CID 74220988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).