7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid

C20H29N3O4S — CID 134247405

IUPAC7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(S(=O)(=O)NC2=NC3CCCCC3N2)c1
InChIInChI=1S/C20H29N3O4S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)28(26,27)23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23)
InChIKeyOTMSVBUQSMZMSW-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.81
Rot. Bonds9

About 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid

7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid (PubChem CID 134247405) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
PubChem CID134247405
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(S(=O)(=O)NC2=NC3CCCCC3N2)c1
InChIInChI=1S/C20H29N3O4S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)28(26,27)23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23)
InChIKeyOTMSVBUQSMZMSW-UHFFFAOYSA-N
XLogP2.81
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid?
The IUPAC name of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid (CID 134247405) is 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid?
The canonical SMILES for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid is O=C(O)CCCCCCc1cccc(S(=O)(=O)NC2=NC3CCCCC3N2)c1.
What is the InChIKey of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid?
The InChIKey is OTMSVBUQSMZMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)28(26,27)23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23).
What are the key properties of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid?
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid has a molecular weight of 407.54 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid is sourced from PubChem (CID 134247405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).