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

C23H29FN4O2S — CID 53120522

IUPAC9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2F)c(C)c1
InChIInChI=1S/C23H29FN4O2S/c1-17-7-8-21(18(2)15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-3-4-6-20(19)24/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26)
InChIKeyYPEXGJOYXCZQBB-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.76
Rot. Bonds4

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

9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120522) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120522
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2F)c(C)c1
InChIInChI=1S/C23H29FN4O2S/c1-17-7-8-21(18(2)15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-3-4-6-20(19)24/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26)
InChIKeyYPEXGJOYXCZQBB-UHFFFAOYSA-N
XLogP2.76
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120522) is 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2F)c(C)c1.
What is the InChIKey of 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is YPEXGJOYXCZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-17-7-8-21(18(2)15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-3-4-6-20(19)24/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26).
What are the key properties of 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 444.58 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).