N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H23N3O5S — CID 30855899

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCOCc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H23N3O5S/c1-28-14-17-6-3-2-5-16(17)12-22-20(25)15-7-4-8-18(11-15)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)
InChIKeyZKMWYEYPZPVSKT-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.88
Rot. Bonds7

About N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 30855899) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID30855899
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCOCc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H23N3O5S/c1-28-14-17-6-3-2-5-16(17)12-22-20(25)15-7-4-8-18(11-15)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)
InChIKeyZKMWYEYPZPVSKT-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-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55727586
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46486198
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
N-[[2-(methoxymethyl)phenyl]methyl]-3-sulfamoylbenzamide
CID 34684530
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 30855899) is N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is COCc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is ZKMWYEYPZPVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-14-17-6-3-2-5-16(17)12-22-20(25)15-7-4-8-18(11-15)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-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[[2-(methoxymethyl)phenyl]methyl]-3-(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-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 30855899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).