[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate

C20H21Cl2N3O4S — CID 46814003

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
SMILESCCCn1c(COC(=O)c2cc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H21Cl2N3O4S/c1-4-9-25-18-8-6-14(30(27,28)24(2)3)11-17(18)23-19(25)12-29-20(26)15-10-13(21)5-7-16(15)22/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyGJCNWOVNGGIXJD-UHFFFAOYSA-N
MW470.38 g/mol
LogP4.36
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate (PubChem CID 46814003) has the molecular formula C20H21Cl2N3O4S and a molecular weight of 470.38 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
PubChem CID46814003
Molecular FormulaC20H21Cl2N3O4S
Molecular Weight470.38 g/mol
Exact Mass469.06
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
SMILESCCCn1c(COC(=O)c2cc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H21Cl2N3O4S/c1-4-9-25-18-8-6-14(30(27,28)24(2)3)11-17(18)23-19(25)12-29-20(26)15-10-13(21)5-7-16(15)22/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyGJCNWOVNGGIXJD-UHFFFAOYSA-N
XLogP4.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[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 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43028697
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[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
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate (CID 46814003) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate is CCCn1c(COC(=O)c2cc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate?
The InChIKey is GJCNWOVNGGIXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S/c1-4-9-25-18-8-6-14(30(27,28)24(2)3)11-17(18)23-19(25)12-29-20(26)15-10-13(21)5-7-16(15)22/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate has a molecular weight of 470.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate is sourced from PubChem (CID 46814003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).