[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate

C19H21ClN4O4S — CID 46660278

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
SMILESCCCn1c(COC(=O)c2ccnc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H21ClN4O4S/c1-4-9-24-16-6-5-14(29(26,27)23(2)3)11-15(16)22-18(24)12-28-19(25)13-7-8-21-17(20)10-13/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyNXTPCEFVDDWRHR-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.10
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate (PubChem CID 46660278) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
PubChem CID46660278
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
SMILESCCCn1c(COC(=O)c2ccnc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H21ClN4O4S/c1-4-9-24-16-6-5-14(29(26,27)23(2)3)11-15(16)22-18(24)12-28-19(25)13-7-8-21-17(20)10-13/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyNXTPCEFVDDWRHR-UHFFFAOYSA-N
XLogP3.10
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43028697
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate (CID 46660278) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate is CCCn1c(COC(=O)c2ccnc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate?
The InChIKey is NXTPCEFVDDWRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-4-9-24-16-6-5-14(29(26,27)23(2)3)11-15(16)22-18(24)12-28-19(25)13-7-8-21-17(20)10-13/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 46660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).