N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C18H24N4O6S — CID 2446641

IUPACN'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCOCCN1C(=O)C[C@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C18H24N4O6S/c1-28-11-10-22-16(23)12-15(18(22)25)19-20-17(24)13-4-6-14(7-5-13)29(26,27)21-8-2-3-9-21/h4-7,15,19H,2-3,8-12H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyQTAZFVIRAPEOKE-HNNXBMFYSA-N
MW424.48 g/mol
LogP-0.52
Rot. Bonds8

About N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 2446641) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID2446641
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC NameN'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCOCCN1C(=O)C[C@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C18H24N4O6S/c1-28-11-10-22-16(23)12-15(18(22)25)19-20-17(24)13-4-6-14(7-5-13)29(26,27)21-8-2-3-9-21/h4-7,15,19H,2-3,8-12H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyQTAZFVIRAPEOKE-HNNXBMFYSA-N
XLogP-0.52
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-[(3R)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2492854
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121048631
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24542872
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-methyl-6-oxo-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5-dihydropyridazine-3-carbohydrazide
CID 27020251
N-(2-methoxyethyl)-4-[(4-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 70768216
(3R)-3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 41059270
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 2446641) is N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is COCCN1C(=O)C[C@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O.
What is the InChIKey of N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is QTAZFVIRAPEOKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-28-11-10-22-16(23)12-15(18(22)25)19-20-17(24)13-4-6-14(7-5-13)29(26,27)21-8-2-3-9-21/h4-7,15,19H,2-3,8-12H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 424.48 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 2446641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).