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

C25H35ClN4O2S — CID 146063196

IUPACN-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(C(C)C)cc1)CC2.Cl
InChIInChI=1S/C25H34N4O2S.ClH/c1-19(2)21-8-10-23(11-9-21)32(30,31)29-16-12-25(13-17-29)24(26-14-15-28-25)27-18-22-7-5-4-6-20(22)3;/h4-11,19,28H,12-18H2,1-3H3,(H,26,27);1H
InChIKeyGUTCJPSCDGCLHS-UHFFFAOYSA-N
MW491.10 g/mol
LogP3.86
Rot. Bonds5

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

N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063196) has the molecular formula C25H35ClN4O2S and a molecular weight of 491.10 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063196
Molecular FormulaC25H35ClN4O2S
Molecular Weight491.10 g/mol
Exact Mass490.22
IUPAC NameN-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(C(C)C)cc1)CC2.Cl
InChIInChI=1S/C25H34N4O2S.ClH/c1-19(2)21-8-10-23(11-9-21)32(30,31)29-16-12-25(13-17-29)24(26-14-15-28-25)27-18-22-7-5-4-6-20(22)3;/h4-11,19,28H,12-18H2,1-3H3,(H,26,27);1H
InChIKeyGUTCJPSCDGCLHS-UHFFFAOYSA-N
XLogP3.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.10
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120545
N-[(2-methylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undec-4-en-5-amine
CID 46389062
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063115
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120598
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063035
N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
CID 146063082

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063196) is N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(C(C)C)cc1)CC2.Cl.
What is the InChIKey of N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is GUTCJPSCDGCLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S.ClH/c1-19(2)21-8-10-23(11-9-21)32(30,31)29-16-12-25(13-17-29)24(26-14-15-28-25)27-18-22-7-5-4-6-20(22)3;/h4-11,19,28H,12-18H2,1-3H3,(H,26,27);1H.
What are the key properties of N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 491.10 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).