2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

C22H18N4O4S — CID 2381366

IUPAC2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1
InChIInChI=1S/C22H18N4O4S/c1-29-17-8-4-16(5-9-17)26-31(27,28)19-10-11-20-21(12-19)25-22(24-20)14-30-18-6-2-15(13-23)3-7-18/h2-12,26H,14H2,1H3,(H,24,25)
InChIKeyJPNMQZBMYPGKDV-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.82
Rot. Bonds7

About 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 2381366) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID2381366
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1
InChIInChI=1S/C22H18N4O4S/c1-29-17-8-4-16(5-9-17)26-31(27,28)19-10-11-20-21(12-19)25-22(24-20)14-30-18-6-2-15(13-23)3-7-18/h2-12,26H,14H2,1H3,(H,24,25)
InChIKeyJPNMQZBMYPGKDV-UHFFFAOYSA-N
XLogP3.82
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (CID 2381366) is 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is JPNMQZBMYPGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-29-17-8-4-16(5-9-17)26-31(27,28)19-10-11-20-21(12-19)25-22(24-20)14-30-18-6-2-15(13-23)3-7-18/h2-12,26H,14H2,1H3,(H,24,25).
What are the key properties of 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 434.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenoxy)methyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 2381366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).