ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate

C23H26N4O5S — CID 3236893

IUPACethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIInChI=1S/C23H26N4O5S/c1-5-32-23(29)18-7-6-8-19(13-18)24-21(28)14-27(20-11-9-15(2)10-12-20)33(30,31)22-16(3)25-26-17(22)4/h6-13H,5,14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyTVRDXFBHNPBFKP-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.35
Rot. Bonds8

About ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate

ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (PubChem CID 3236893) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
PubChem CID3236893
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nameethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIInChI=1S/C23H26N4O5S/c1-5-32-23(29)18-7-6-8-19(13-18)24-21(28)14-27(20-11-9-15(2)10-12-20)33(30,31)22-16(3)25-26-17(22)4/h6-13H,5,14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyTVRDXFBHNPBFKP-UHFFFAOYSA-N
XLogP3.35
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[({1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}carbonyl)amino]benzoate
CID 3236738
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
Ethyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9550312
Methyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9551629
ethyl 3-{[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrazole-5-carboxylate
CID 16029613
ethyl 3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrazole-5-carboxylate
CID 16029929
methyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3245789
Ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 5309569
1,3-Dimethyl 5-{1-[(3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperidine-3-amido}benzene-1,3-dicarboxylate
CID 9551225
Ethyl 3-{3-[3,5-dimethyl-4-(piperidine-1-sulfonyl)-1H-pyrazol-1-YL]propanamido}benzoate
CID 16027731
Ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 20855626
methyl 3-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate
CID 42276773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (CID 3236893) is ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1.
What is the InChIKey of ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The InChIKey is TVRDXFBHNPBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-5-32-23(29)18-7-6-8-19(13-18)24-21(28)14-27(20-11-9-15(2)10-12-20)33(30,31)22-16(3)25-26-17(22)4/h6-13H,5,14H2,1-4H3,(H,24,28)(H,25,26).
What are the key properties of ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate has a molecular weight of 470.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 3236893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).