N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C25H32N4O4S — CID 53120545

IUPACN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H32N4O4S/c1-18(2)20-4-6-21(7-5-20)34(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-16-19-3-8-22-23(15-19)33-17-32-22/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,26,27)
InChIKeyVRSCUVNFOKSUEX-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120545) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120545
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H32N4O4S/c1-18(2)20-4-6-21(7-5-20)34(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-16-19-3-8-22-23(15-19)33-17-32-22/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,26,27)
InChIKeyVRSCUVNFOKSUEX-UHFFFAOYSA-N
XLogP2.85
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063196
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120483
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
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40795762
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is VRSCUVNFOKSUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-18(2)20-4-6-21(7-5-20)34(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-16-19-3-8-22-23(15-19)33-17-32-22/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 484.62 g/mol, XLogP of 2.85, 5 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-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).