[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate

C34H35F6N3O5S — CID 163724391

IUPAC[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate
SMILESO=C(NCCc1ccccc1)OC1CC12CCC(CN(Cc1ccccc1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C34H35F6N3O5S/c35-33(36,37)27-17-26(18-28(19-27)34(38,39)40)30(44)42-49(46,47)43(21-24-9-5-2-6-10-24)22-25-11-14-32(15-12-25)20-29(32)48-31(45)41-16-13-23-7-3-1-4-8-23/h1-10,17-19,25,29H,11-16,20-22H2,(H,41,45)(H,42,44)
InChIKeyKUIDRJPFRAPAAV-UHFFFAOYSA-N
MW711.73 g/mol
LogP7.12
Rot. Bonds11

About [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate

[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate (PubChem CID 163724391) has the molecular formula C34H35F6N3O5S and a molecular weight of 711.73 g/mol. Its IUPAC name is [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate
PubChem CID163724391
Molecular FormulaC34H35F6N3O5S
Molecular Weight711.73 g/mol
Exact Mass711.22
IUPAC Name[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate
SMILESO=C(NCCc1ccccc1)OC1CC12CCC(CN(Cc1ccccc1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C34H35F6N3O5S/c35-33(36,37)27-17-26(18-28(19-27)34(38,39)40)30(44)42-49(46,47)43(21-24-9-5-2-6-10-24)22-25-11-14-32(15-12-25)20-29(32)48-31(45)41-16-13-23-7-3-1-4-8-23/h1-10,17-19,25,29H,11-16,20-22H2,(H,41,45)(H,42,44)
InChIKeyKUIDRJPFRAPAAV-UHFFFAOYSA-N
XLogP7.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate?
The IUPAC name of [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate (CID 163724391) is [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate.
What is the SMILES notation for [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate?
The canonical SMILES for [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate is O=C(NCCc1ccccc1)OC1CC12CCC(CN(Cc1ccccc1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate?
The InChIKey is KUIDRJPFRAPAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N3O5S/c35-33(36,37)27-17-26(18-28(19-27)34(38,39)40)30(44)42-49(46,47)43(21-24-9-5-2-6-10-24)22-25-11-14-32(15-12-25)20-29(32)48-31(45)41-16-13-23-7-3-1-4-8-23/h1-10,17-19,25,29H,11-16,20-22H2,(H,41,45)(H,42,44).
What are the key properties of [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate?
[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate has a molecular weight of 711.73 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate is sourced from PubChem (CID 163724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).