N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C18H22N4O6S — CID 56558648

IUPACN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCCN3C(=O)CCC3=O)c2)CCN1
InChIInChI=1S/C18H22N4O6S/c23-15-12-21(10-8-19-15)29(27,28)14-4-1-3-13(11-14)18(26)20-7-2-9-22-16(24)5-6-17(22)25/h1,3-4,11H,2,5-10,12H2,(H,19,23)(H,20,26)
InChIKeyXVSVJNATIIBYQZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP-0.92
Rot. Bonds7

About N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 56558648) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID56558648
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC NameN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCCN3C(=O)CCC3=O)c2)CCN1
InChIInChI=1S/C18H22N4O6S/c23-15-12-21(10-8-19-15)29(27,28)14-4-1-3-13(11-14)18(26)20-7-2-9-22-16(24)5-6-17(22)25/h1,3-4,11H,2,5-10,12H2,(H,19,23)(H,20,26)
InChIKeyXVSVJNATIIBYQZ-UHFFFAOYSA-N
XLogP-0.92
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 43053709
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55635743
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 43071255

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 56558648) is N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)NCCCN3C(=O)CCC3=O)c2)CCN1.
What is the InChIKey of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is XVSVJNATIIBYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c23-15-12-21(10-8-19-15)29(27,28)14-4-1-3-13(11-14)18(26)20-7-2-9-22-16(24)5-6-17(22)25/h1,3-4,11H,2,5-10,12H2,(H,19,23)(H,20,26).
What are the key properties of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 422.46 g/mol, XLogP of -0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 56558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).