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

C23H30Cl2N4O2S — CID 146063120

IUPACN-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(Cl)cc2)c1.Cl
InChIInChI=1S/C23H29ClN4O2S.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
InChIKeyVRMBCOFPIGNOQU-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.69
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063120) has the molecular formula C23H30Cl2N4O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063120
Molecular FormulaC23H30Cl2N4O2S
Molecular Weight497.49 g/mol
Exact Mass496.15
IUPAC NameN-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(Cl)cc2)c1.Cl
InChIInChI=1S/C23H29ClN4O2S.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
InChIKeyVRMBCOFPIGNOQU-UHFFFAOYSA-N
XLogP3.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063120) is N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(Cl)cc2)c1.Cl.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is VRMBCOFPIGNOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S.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 N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 497.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).