N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

C18H24N4O5S — CID 52519272

IUPACN-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)C1
InChIInChI=1S/C18H24N4O5S/c1-28(26,27)20-9-14-5-3-7-21(11-14)17(24)15-6-2-4-13(8-15)12-22-16(23)10-19-18(22)25/h2,4,6,8,14,20H,3,5,7,9-12H2,1H3,(H,19,25)/t14-/m1/s1
InChIKeyGCMZSLJODOJCNI-CQSZACIVSA-N
MW408.48 g/mol
LogP0.14
Rot. Bonds6

About N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 52519272) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID52519272
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC NameN-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)C1
InChIInChI=1S/C18H24N4O5S/c1-28(26,27)20-9-14-5-3-7-21(11-14)17(24)15-6-2-4-13(8-15)12-22-16(23)10-19-18(22)25/h2,4,6,8,14,20H,3,5,7,9-12H2,1H3,(H,19,25)/t14-/m1/s1
InChIKeyGCMZSLJODOJCNI-CQSZACIVSA-N
XLogP0.14
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 124614078
N-(cyclobutylmethyl)-3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 33381394
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55837456
N-[[(3R)-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51954491
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
3-[[3-(2-phenylpyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 47019593
N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100842649
N-[[1-(7,8-dihydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 146085244
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
3-[[3-[2-(2-hydroxypropyl)azepane-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 136542268

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (CID 52519272) is N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)C1.
What is the InChIKey of N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is GCMZSLJODOJCNI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-28(26,27)20-9-14-5-3-7-21(11-14)17(24)15-6-2-4-13(8-15)12-22-16(23)10-19-18(22)25/h2,4,6,8,14,20H,3,5,7,9-12H2,1H3,(H,19,25)/t14-/m1/s1.
What are the key properties of N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 52519272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).