N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C16H22N4O2S — CID 123797164

IUPACN-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCN1CCCC12N=C2CNS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H22N4O2S/c1-20-8-2-6-16(20)15(19-16)11-18-23(21,22)14-4-3-12-5-7-17-10-13(12)9-14/h3-4,9,17-18H,2,5-8,10-11H2,1H3
InChIKeyCUKMPQDPBRHGOD-UHFFFAOYSA-N
MW334.45 g/mol
LogP0.49
Rot. Bonds4

About N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 123797164) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID123797164
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCN1CCCC12N=C2CNS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H22N4O2S/c1-20-8-2-6-16(20)15(19-16)11-18-23(21,22)14-4-3-12-5-7-17-10-13(12)9-14/h3-4,9,17-18H,2,5-8,10-11H2,1H3
InChIKeyCUKMPQDPBRHGOD-UHFFFAOYSA-N
XLogP0.49
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide with MolForge

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Related Compounds

N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
CID 56649780
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422086
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421821
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 12606928
N-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606927
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606933
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606929
N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 135136269

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 123797164) is N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CN1CCCC12N=C2CNS(=O)(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is CUKMPQDPBRHGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-20-8-2-6-16(20)15(19-16)11-18-23(21,22)14-4-3-12-5-7-17-10-13(12)9-14/h3-4,9,17-18H,2,5-8,10-11H2,1H3.
What are the key properties of N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 334.45 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 123797164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).