N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H23N3O5S — CID 55727586

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCOCc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-28-14-16-4-2-3-15(11-16)12-22-20(25)17-5-7-18(8-6-17)29(26,27)23-10-9-21-19(24)13-23/h2-8,11H,9-10,12-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyUMIILBXTOPDKBH-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.88
Rot. Bonds7

About N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55727586) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55727586
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCOCc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-28-14-16-4-2-3-15(11-16)12-22-20(25)17-5-7-18(8-6-17)29(26,27)23-10-9-21-19(24)13-23/h2-8,11H,9-10,12-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyUMIILBXTOPDKBH-UHFFFAOYSA-N
XLogP0.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55783602
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46486198
4-(ethylsulfamoyl)-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 46479173
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
N-[[3-(methoxymethyl)phenyl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55727564
N'-[(2,5-difluorophenyl)methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzohydrazide
CID 71850153
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
CID 5135953
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55727586) is N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is COCc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is UMIILBXTOPDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-14-16-4-2-3-15(11-16)12-22-20(25)17-5-7-18(8-6-17)29(26,27)23-10-9-21-19(24)13-23/h2-8,11H,9-10,12-14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55727586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).