3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

C23H27N7O3S — CID 55731987

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCCn1c(CCC(=O)NCc2ccc(-n3cncn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N7O3S/c1-4-29-21-10-9-19(34(32,33)28(2)3)13-20(21)27-22(29)11-12-23(31)25-14-17-5-7-18(8-6-17)30-16-24-15-26-30/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31)
InChIKeyOHVGIOWHAOESSH-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.14
Rot. Bonds9

About 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 55731987) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
PubChem CID55731987
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCCn1c(CCC(=O)NCc2ccc(-n3cncn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N7O3S/c1-4-29-21-10-9-19(34(32,33)28(2)3)13-20(21)27-22(29)11-12-23(31)25-14-17-5-7-18(8-6-17)30-16-24-15-26-30/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31)
InChIKeyOHVGIOWHAOESSH-UHFFFAOYSA-N
XLogP2.14
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
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3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
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CID 24665655
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
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3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
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3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 26880672
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 35705492
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 55454793
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-ethylhexyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 55731987) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is CCn1c(CCC(=O)NCc2ccc(-n3cncn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is OHVGIOWHAOESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-4-29-21-10-9-19(34(32,33)28(2)3)13-20(21)27-22(29)11-12-23(31)25-14-17-5-7-18(8-6-17)30-16-24-15-26-30/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 55731987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).