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

C23H30ClFN4O2S — CID 146063130

IUPAC9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C23H29FN4O2S.ClH/c1-17-3-4-18(2)21(15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-7-20(24)8-6-19;/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26);1H
InChIKeyXCWBPYLYUKWXCD-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.18
Rot. Bonds4

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

9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063130) has the molecular formula C23H30ClFN4O2S and a molecular weight of 481.04 g/mol. Its IUPAC name is 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound Name9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063130
Molecular FormulaC23H30ClFN4O2S
Molecular Weight481.04 g/mol
Exact Mass480.18
IUPAC Name9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C23H29FN4O2S.ClH/c1-17-3-4-18(2)21(15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-7-20(24)8-6-19;/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26);1H
InChIKeyXCWBPYLYUKWXCD-UHFFFAOYSA-N
XLogP3.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063130) is 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(F)cc2)c1.Cl.
What is the InChIKey of 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is XCWBPYLYUKWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S.ClH/c1-17-3-4-18(2)21(15-17)31(29,30)28-13-9-23(10-14-28)22(25-11-12-27-23)26-16-19-5-7-20(24)8-6-19;/h3-8,15,27H,9-14,16H2,1-2H3,(H,25,26);1H.
What are the key properties of 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 481.04 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).