N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C23H36N4O2S — CID 53120589

IUPACN-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NC2CCCCC2)cc1C
InChIInChI=1S/C23H36N4O2S/c1-17-15-19(3)21(16-18(17)2)30(28,29)27-13-9-23(10-14-27)22(24-11-12-25-23)26-20-7-5-4-6-8-20/h15-16,20,25H,4-14H2,1-3H3,(H,24,26)
InChIKeyXWMPZSCEFXFYGM-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.06
Rot. Bonds3

About N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120589) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120589
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC NameN-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NC2CCCCC2)cc1C
InChIInChI=1S/C23H36N4O2S/c1-17-15-19(3)21(16-18(17)2)30(28,29)27-13-9-23(10-14-27)22(24-11-12-25-23)26-20-7-5-4-6-8-20/h15-16,20,25H,4-14H2,1-3H3,(H,24,26)
InChIKeyXWMPZSCEFXFYGM-UHFFFAOYSA-N
XLogP3.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120589) is N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NC2CCCCC2)cc1C.
What is the InChIKey of N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is XWMPZSCEFXFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-17-15-19(3)21(16-18(17)2)30(28,29)27-13-9-23(10-14-27)22(24-11-12-25-23)26-20-7-5-4-6-8-20/h15-16,20,25H,4-14H2,1-3H3,(H,24,26).
What are the key properties of N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 432.63 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).