(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate

C21H24FN3O4S — CID 18225646

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
SMILESCCCCn1c(COC(=O)CCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24FN3O4S/c1-2-3-12-25-19-10-9-17(30(23,27)28)13-18(19)24-20(25)14-29-21(26)11-6-15-4-7-16(22)8-5-15/h4-5,7-10,13H,2-3,6,11-12,14H2,1H3,(H2,23,27,28)
InChIKeyAFOXQIJAWRLBCY-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.30
Rot. Bonds9

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate (PubChem CID 18225646) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
PubChem CID18225646
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
SMILESCCCCn1c(COC(=O)CCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24FN3O4S/c1-2-3-12-25-19-10-9-17(30(23,27)28)13-18(19)24-20(25)14-29-21(26)11-6-15-4-7-16(22)8-5-15/h4-5,7-10,13H,2-3,6,11-12,14H2,1H3,(H2,23,27,28)
InChIKeyAFOXQIJAWRLBCY-UHFFFAOYSA-N
XLogP3.30
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32512230
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18123005
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide
CID 46529218
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate (CID 18225646) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate is CCCCn1c(COC(=O)CCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate?
The InChIKey is AFOXQIJAWRLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-2-3-12-25-19-10-9-17(30(23,27)28)13-18(19)24-20(25)14-29-21(26)11-6-15-4-7-16(22)8-5-15/h4-5,7-10,13H,2-3,6,11-12,14H2,1H3,(H2,23,27,28).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate has a molecular weight of 433.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 18225646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).