3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide

C20H23N5O5S — CID 24638603

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
SMILESCCn1c(CCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N5O5S/c1-4-24-18-9-8-16(31(29,30)23(2)3)13-17(18)22-19(24)10-11-20(26)21-14-6-5-7-15(12-14)25(27)28/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,26)
InChIKeyANSPYUQTYGGASC-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.79
Rot. Bonds8

About 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide (PubChem CID 24638603) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
PubChem CID24638603
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
SMILESCCn1c(CCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N5O5S/c1-4-24-18-9-8-16(31(29,30)23(2)3)13-17(18)22-19(24)10-11-20(26)21-14-6-5-7-15(12-14)25(27)28/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,26)
InChIKeyANSPYUQTYGGASC-UHFFFAOYSA-N
XLogP2.79
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 35705492
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-(2-benzylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4820473
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 43041625
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 26197597
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
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide (CID 24638603) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide is CCn1c(CCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide?
The InChIKey is ANSPYUQTYGGASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-4-24-18-9-8-16(31(29,30)23(2)3)13-17(18)22-19(24)10-11-20(26)21-14-6-5-7-15(12-14)25(27)28/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,26).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide has a molecular weight of 445.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 24638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).