2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

C32H31N5O6S — CID 22103488

IUPAC2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1Cn1cnc2ccccc21
InChIInChI=1S/C32H31N5O6S/c1-22-23(2)35-43-32(22)37(21-41-17-16-40-3)44(38,39)30-11-7-4-8-27(30)26-13-12-24(31-33-14-15-42-31)18-25(26)19-36-20-34-28-9-5-6-10-29(28)36/h4-15,18,20H,16-17,19,21H2,1-3H3
InChIKeyPKMCIWHHDUNKKH-UHFFFAOYSA-N
MW613.70 g/mol
LogP5.83
Rot. Bonds12

About 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22103488) has the molecular formula C32H31N5O6S and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22103488
Molecular FormulaC32H31N5O6S
Molecular Weight613.70 g/mol
Exact Mass613.20
IUPAC Name2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1Cn1cnc2ccccc21
InChIInChI=1S/C32H31N5O6S/c1-22-23(2)35-43-32(22)37(21-41-17-16-40-3)44(38,39)30-11-7-4-8-27(30)26-13-12-24(31-33-14-15-42-31)18-25(26)19-36-20-34-28-9-5-6-10-29(28)36/h4-15,18,20H,16-17,19,21H2,1-3H3
InChIKeyPKMCIWHHDUNKKH-UHFFFAOYSA-N
XLogP5.83
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22103488) is 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1Cn1cnc2ccccc21.
What is the InChIKey of 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is PKMCIWHHDUNKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6S/c1-22-23(2)35-43-32(22)37(21-41-17-16-40-3)44(38,39)30-11-7-4-8-27(30)26-13-12-24(31-33-14-15-42-31)18-25(26)19-36-20-34-28-9-5-6-10-29(28)36/h4-15,18,20H,16-17,19,21H2,1-3H3.
What are the key properties of 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 613.70 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-ylmethyl)-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).