(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

C20H22ClN3O4S — CID 26096915

IUPAC(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)Oc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H22ClN3O4S/c1-4-24-18-10-9-16(29(26,27)23(2)3)13-17(18)22-19(24)11-12-20(25)28-15-7-5-14(21)6-8-15/h5-10,13H,4,11-12H2,1-3H3
InChIKeyXKSSFOCQZARLQF-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.50
Rot. Bonds7

About (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (PubChem CID 26096915) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
PubChem CID26096915
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)Oc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H22ClN3O4S/c1-4-24-18-10-9-16(29(26,27)23(2)3)13-17(18)22-19(24)11-12-20(25)28-15-7-5-14(21)6-8-15/h5-10,13H,4,11-12H2,1-3H3
InChIKeyXKSSFOCQZARLQF-UHFFFAOYSA-N
XLogP3.50
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 27883780
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 26901277
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The IUPAC name of (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (CID 26096915) is (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The canonical SMILES for (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is CCn1c(CCC(=O)Oc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The InChIKey is XKSSFOCQZARLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-4-24-18-10-9-16(29(26,27)23(2)3)13-17(18)22-19(24)11-12-20(25)28-15-7-5-14(21)6-8-15/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate has a molecular weight of 435.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 26096915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).