N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

C25H33ClN4O4S — CID 146063035

IUPACN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C25H32N4O4S.ClH/c1-2-3-19-4-7-21(8-5-19)34(30,31)29-14-10-25(11-15-29)24(26-12-13-28-25)27-17-20-6-9-22-23(16-20)33-18-32-22;/h4-9,16,28H,2-3,10-15,17-18H2,1H3,(H,26,27);1H
InChIKeyMBQATQMMKNHGPS-UHFFFAOYSA-N
MW521.08 g/mol
LogP3.10
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063035) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063035
Molecular FormulaC25H33ClN4O4S
Molecular Weight521.08 g/mol
Exact Mass520.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C25H32N4O4S.ClH/c1-2-3-19-4-7-21(8-5-19)34(30,31)29-14-10-25(11-15-29)24(26-12-13-28-25)27-17-20-6-9-22-23(16-20)33-18-32-22;/h4-9,16,28H,2-3,10-15,17-18H2,1H3,(H,26,27);1H
InChIKeyMBQATQMMKNHGPS-UHFFFAOYSA-N
XLogP3.10
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
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-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063164
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120483
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066697
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063035) is N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is CCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is MBQATQMMKNHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.ClH/c1-2-3-19-4-7-21(8-5-19)34(30,31)29-14-10-25(11-15-29)24(26-12-13-28-25)27-17-20-6-9-22-23(16-20)33-18-32-22;/h4-9,16,28H,2-3,10-15,17-18H2,1H3,(H,26,27);1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 521.08 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).