methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate

C29H33N3O6S — CID 58508939

IUPACmethyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(S(C)(=O)=O)CC2)ccc1C
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-24(38-18-17-31-13-15-32(16-14-31)39(3,35)36)20-26(21)28(33)30-27-19-23(22-7-5-4-6-8-22)10-12-25(27)29(34)37-2/h4-12,19-20H,13-18H2,1-3H3,(H,30,33)
InChIKeyAZXGFMPYNSZQHP-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.66
Rot. Bonds9

About methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate

methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate (PubChem CID 58508939) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
PubChem CID58508939
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Namemethyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(S(C)(=O)=O)CC2)ccc1C
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-24(38-18-17-31-13-15-32(16-14-31)39(3,35)36)20-26(21)28(33)30-27-19-23(22-7-5-4-6-8-22)10-12-25(27)29(34)37-2/h4-12,19-20H,13-18H2,1-3H3,(H,30,33)
InChIKeyAZXGFMPYNSZQHP-UHFFFAOYSA-N
XLogP3.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227143
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280
phenyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397608
methyl 2-(butoxymethylamino)-4-phenylbenzoate
CID 146601065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The IUPAC name of methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate (CID 58508939) is methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(S(C)(=O)=O)CC2)ccc1C.
What is the InChIKey of methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The InChIKey is AZXGFMPYNSZQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-21-9-11-24(38-18-17-31-13-15-32(16-14-31)39(3,35)36)20-26(21)28(33)30-27-19-23(22-7-5-4-6-8-22)10-12-25(27)29(34)37-2/h4-12,19-20H,13-18H2,1-3H3,(H,30,33).
What are the key properties of methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate has a molecular weight of 551.67 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 58508939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).