[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate

C22H27N5O4S — CID 22146847

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
SMILESCN(C)CCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C22H27N5O4S/c1-27(2)13-3-12-23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(14-17)25-22(24-19)26-21(28)15-4-5-15/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H2,24,25,26,28)
InChIKeyMBRNJEJRZABYDP-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.04
Rot. Bonds10

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate (PubChem CID 22146847) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
PubChem CID22146847
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
SMILESCN(C)CCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C22H27N5O4S/c1-27(2)13-3-12-23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(14-17)25-22(24-19)26-21(28)15-4-5-15/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H2,24,25,26,28)
InChIKeyMBRNJEJRZABYDP-UHFFFAOYSA-N
XLogP3.04
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate (CID 22146847) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate is CN(C)CCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate?
The InChIKey is MBRNJEJRZABYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-27(2)13-3-12-23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(14-17)25-22(24-19)26-21(28)15-4-5-15/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H2,24,25,26,28).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate has a molecular weight of 457.56 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate is sourced from PubChem (CID 22146847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).