N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride

C21H27ClN4O3S — CID 131731301

IUPACN-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.Cl
InChIInChI=1S/C21H26N4O3S.ClH/c1-29(27,28)23-18-9-7-17(8-10-18)15-24-16-25(19-5-3-2-4-6-19)21(20(24)26)11-13-22-14-12-21;/h2-10,22-23H,11-16H2,1H3;1H
InChIKeyHKNRDXORTDRMEP-UHFFFAOYSA-N
MW450.99 g/mol
LogP2.41
Rot. Bonds5

About N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride

N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 131731301) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID131731301
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC NameN-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.Cl
InChIInChI=1S/C21H26N4O3S.ClH/c1-29(27,28)23-18-9-7-17(8-10-18)15-24-16-25(19-5-3-2-4-6-19)21(20(24)26)11-13-22-14-12-21;/h2-10,22-23H,11-16H2,1H3;1H
InChIKeyHKNRDXORTDRMEP-UHFFFAOYSA-N
XLogP2.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046704
3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540408
3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58046666
3-but-2-enyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54506307
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 18441745
1-phenyl-3-(3-phenylmethoxypropyl)-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 86624852
1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 126663041
N-[3-[[8-[3-(2-hydroxy-2,3-dihydroindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]methanesulfonamide
CID 141426569
1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21493483
3-(2-morpholin-4-yl-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42766451
1-(2-chlorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 142659766
2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
CID 118417587

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride (CID 131731301) is N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.Cl.
What is the InChIKey of N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is HKNRDXORTDRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S.ClH/c1-29(27,28)23-18-9-7-17(8-10-18)15-24-16-25(19-5-3-2-4-6-19)21(20(24)26)11-13-22-14-12-21;/h2-10,22-23H,11-16H2,1H3;1H.
What are the key properties of N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 450.99 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 131731301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).