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

C23H30N4O2S — CID 53120517

IUPACN-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N4O2S/c1-18-8-9-21(19(2)16-18)30(28,29)27-14-10-23(11-15-27)22(24-12-13-26-23)25-17-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,25)
InChIKeyHDPOQAQGRICCBS-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.62
Rot. Bonds4

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

N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120517) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120517
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N4O2S/c1-18-8-9-21(19(2)16-18)30(28,29)27-14-10-23(11-15-27)22(24-12-13-26-23)25-17-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,25)
InChIKeyHDPOQAQGRICCBS-UHFFFAOYSA-N
XLogP2.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-9-(2,4-dimethylphenyl)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-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120517) is N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2)c(C)c1.
What is the InChIKey of N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is HDPOQAQGRICCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-18-8-9-21(19(2)16-18)30(28,29)27-14-10-23(11-15-27)22(24-12-13-26-23)25-17-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,25).
What are the key properties of N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 426.59 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(2,4-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).