2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide

C18H20N4O4S2 — CID 3163273

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H20N4O4S2/c1-2-26-13-5-8-15-16(9-13)22-18(21-15)27-11-17(23)20-10-12-3-6-14(7-4-12)28(19,24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)
InChIKeyOISMGIGAHCKZQP-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.02
Rot. Bonds8

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide (PubChem CID 3163273) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
PubChem CID3163273
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H20N4O4S2/c1-2-26-13-5-8-15-16(9-13)22-18(21-15)27-11-17(23)20-10-12-3-6-14(7-4-12)28(19,24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)
InChIKeyOISMGIGAHCKZQP-UHFFFAOYSA-N
XLogP2.02
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide (CID 3163273) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide is CCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?
The InChIKey is OISMGIGAHCKZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-2-26-13-5-8-15-16(9-13)22-18(21-15)27-11-17(23)20-10-12-3-6-14(7-4-12)28(19,24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide has a molecular weight of 420.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-sulfamoylphenyl)methyl]acetamide is sourced from PubChem (CID 3163273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).