(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine

C25H28FN5O2S — CID 67183799

IUPAC(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
SMILESO=S(=O)(NC1CCC1)N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(-c3ncn(-c4ccc(F)cc4)n3)cc1C2
InChIInChI=1S/C25H28FN5O2S/c26-21-8-10-23(11-9-21)31-15-27-25(28-31)19-7-4-16-12-17-5-6-18(13-20(16)14-19)24(17)30-34(32,33)29-22-2-1-3-22/h4,7-11,14-15,17-18,22,24,29-30H,1-3,5-6,12-13H2/t17-,18+,24+/m0/s1
InChIKeyZWISYSYXQCECOV-HOOSLVGPSA-N
MW481.60 g/mol
LogP3.54
Rot. Bonds6

About (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine

(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine (PubChem CID 67183799) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine.

Molecular Properties

Compound Name(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
PubChem CID67183799
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
SMILESO=S(=O)(NC1CCC1)N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(-c3ncn(-c4ccc(F)cc4)n3)cc1C2
InChIInChI=1S/C25H28FN5O2S/c26-21-8-10-23(11-9-21)31-15-27-25(28-31)19-7-4-16-12-17-5-6-18(13-20(16)14-19)24(17)30-34(32,33)29-22-2-1-3-22/h4,7-11,14-15,17-18,22,24,29-30H,1-3,5-6,12-13H2/t17-,18+,24+/m0/s1
InChIKeyZWISYSYXQCECOV-HOOSLVGPSA-N
XLogP3.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The IUPAC name of (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine (CID 67183799) is (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine.
What is the SMILES notation for (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The canonical SMILES for (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine is O=S(=O)(NC1CCC1)N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(-c3ncn(-c4ccc(F)cc4)n3)cc1C2.
What is the InChIKey of (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The InChIKey is ZWISYSYXQCECOV-HOOSLVGPSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c26-21-8-10-23(11-9-21)31-15-27-25(28-31)19-7-4-16-12-17-5-6-18(13-20(16)14-19)24(17)30-34(32,33)29-22-2-1-3-22/h4,7-11,14-15,17-18,22,24,29-30H,1-3,5-6,12-13H2/t17-,18+,24+/m0/s1.
What are the key properties of (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
(1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine has a molecular weight of 481.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R)-N-(cyclobutylsulfamoyl)-5-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine is sourced from PubChem (CID 67183799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).