ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate

C28H25N5O5S — CID 91164568

IUPACethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2c(-c3ccn[nH]3)nc3cc(C(C)=O)ccc32)cc1
InChIInChI=1S/C28H25N5O5S/c1-4-38-28(35)32-39(36,37)26-12-5-17(2)15-22(26)19-6-9-21(10-7-19)33-25-11-8-20(18(3)34)16-24(25)30-27(33)23-13-14-29-31-23/h5-16H,4H2,1-3H3,(H,29,31)(H,32,35)
InChIKeyAENUWYYJKPNTGK-UHFFFAOYSA-N
MW543.61 g/mol
LogP5.03
Rot. Bonds7

About ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate

ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate (PubChem CID 91164568) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate
PubChem CID91164568
Molecular FormulaC28H25N5O5S
Molecular Weight543.61 g/mol
Exact Mass543.16
IUPAC Nameethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2c(-c3ccn[nH]3)nc3cc(C(C)=O)ccc32)cc1
InChIInChI=1S/C28H25N5O5S/c1-4-38-28(35)32-39(36,37)26-12-5-17(2)15-22(26)19-6-9-21(10-7-19)33-25-11-8-20(18(3)34)16-24(25)30-27(33)23-13-14-29-31-23/h5-16H,4H2,1-3H3,(H,29,31)(H,32,35)
InChIKeyAENUWYYJKPNTGK-UHFFFAOYSA-N
XLogP5.03
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate (CID 91164568) is ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2c(-c3ccn[nH]3)nc3cc(C(C)=O)ccc32)cc1.
What is the InChIKey of ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate?
The InChIKey is AENUWYYJKPNTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-4-38-28(35)32-39(36,37)26-12-5-17(2)15-22(26)19-6-9-21(10-7-19)33-25-11-8-20(18(3)34)16-24(25)30-27(33)23-13-14-29-31-23/h5-16H,4H2,1-3H3,(H,29,31)(H,32,35).
What are the key properties of ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate?
ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate has a molecular weight of 543.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-[5-acetyl-2-(1H-pyrazol-5-yl)benzimidazol-1-yl]phenyl]-4-methylphenyl]sulfonylcarbamate is sourced from PubChem (CID 91164568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).