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

C18H20ClN3O4S2 — CID 46814002

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCCCn1c(COC(=O)c2ccc(Cl)s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H20ClN3O4S2/c1-4-9-22-14-6-5-12(28(24,25)21(2)3)10-13(14)20-17(22)11-26-18(23)15-7-8-16(19)27-15/h5-8,10H,4,9,11H2,1-3H3
InChIKeyDOBFXZDMPOEKGI-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.77
Rot. Bonds7

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

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate (PubChem CID 46814002) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
PubChem CID46814002
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCCCn1c(COC(=O)c2ccc(Cl)s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H20ClN3O4S2/c1-4-9-22-14-6-5-12(28(24,25)21(2)3)10-13(14)20-17(22)11-26-18(23)15-7-8-16(19)27-15/h5-8,10H,4,9,11H2,1-3H3
InChIKeyDOBFXZDMPOEKGI-UHFFFAOYSA-N
XLogP3.77
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[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 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 55356874
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46814865

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate (CID 46814002) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate is CCCn1c(COC(=O)c2ccc(Cl)s2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The InChIKey is DOBFXZDMPOEKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-4-9-22-14-6-5-12(28(24,25)21(2)3)10-13(14)20-17(22)11-26-18(23)15-7-8-16(19)27-15/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 3.77, 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 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 46814002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).