3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

C22H26N4O4S — CID 43071255

IUPAC3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCC3CCN(c4ccccc4)C3)c2)CCN1
InChIInChI=1S/C22H26N4O4S/c27-21-16-26(12-10-23-21)31(29,30)20-8-4-5-18(13-20)22(28)24-14-17-9-11-25(15-17)19-6-2-1-3-7-19/h1-8,13,17H,9-12,14-16H2,(H,23,27)(H,24,28)
InChIKeyVVUDSZGIZNIZNL-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.06
Rot. Bonds6

About 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 43071255) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
PubChem CID43071255
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCC3CCN(c4ccccc4)C3)c2)CCN1
InChIInChI=1S/C22H26N4O4S/c27-21-16-26(12-10-23-21)31(29,30)20-8-4-5-18(13-20)22(28)24-14-17-9-11-25(15-17)19-6-2-1-3-7-19/h1-8,13,17H,9-12,14-16H2,(H,23,27)(H,24,28)
InChIKeyVVUDSZGIZNIZNL-UHFFFAOYSA-N
XLogP1.06
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55652238
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide (CID 43071255) is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)NCC3CCN(c4ccccc4)C3)c2)CCN1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is VVUDSZGIZNIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c27-21-16-26(12-10-23-21)31(29,30)20-8-4-5-18(13-20)22(28)24-14-17-9-11-25(15-17)19-6-2-1-3-7-19/h1-8,13,17H,9-12,14-16H2,(H,23,27)(H,24,28).
What are the key properties of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 43071255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).