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

C22H34N4O2S — CID 53120588

IUPACN-cyclopentyl-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=C3NC2CCCC2)cc1C
InChIInChI=1S/C22H34N4O2S/c1-16-14-18(3)20(15-17(16)2)29(27,28)26-12-8-22(9-13-26)21(23-10-11-24-22)25-19-6-4-5-7-19/h14-15,19,24H,4-13H2,1-3H3,(H,23,25)
InChIKeyWMIYSZKENNQDGE-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.67
Rot. Bonds3

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

N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120588) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120588
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-cyclopentyl-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=C3NC2CCCC2)cc1C
InChIInChI=1S/C22H34N4O2S/c1-16-14-18(3)20(15-17(16)2)29(27,28)26-12-8-22(9-13-26)21(23-10-11-24-22)25-19-6-4-5-7-19/h14-15,19,24H,4-13H2,1-3H3,(H,23,25)
InChIKeyWMIYSZKENNQDGE-UHFFFAOYSA-N
XLogP2.67
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120588) is N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-cyclopentyl-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=C3NC2CCCC2)cc1C.
What is the InChIKey of N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is WMIYSZKENNQDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-16-14-18(3)20(15-17(16)2)29(27,28)26-12-8-22(9-13-26)21(23-10-11-24-22)25-19-6-4-5-7-19/h14-15,19,24H,4-13H2,1-3H3,(H,23,25).
What are the key properties of N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 418.61 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).