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

C23H26N4O5S — CID 3237575

IUPACethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C23H26N4O5S/c1-5-32-23(29)18-8-10-19(11-9-18)24-21(28)14-27(20-12-6-15(2)7-13-20)33(30,31)22-16(3)25-26-17(22)4/h6-13H,5,14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyBHFWQQBHYVGVHX-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.35
Rot. Bonds8

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

ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (PubChem CID 3237575) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
PubChem CID3237575
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nameethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C23H26N4O5S/c1-5-32-23(29)18-8-10-19(11-9-18)24-21(28)14-27(20-12-6-15(2)7-13-20)33(30,31)22-16(3)25-26-17(22)4/h6-13H,5,14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyBHFWQQBHYVGVHX-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (CID 3237575) is ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of ethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The InChIKey is BHFWQQBHYVGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-5-32-23(29)18-8-10-19(11-9-18)24-21(28)14-27(20-12-6-15(2)7-13-20)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 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
ethyl 4-[[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 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 3237575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).