(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C23H29N3O4S — CID 39489569

IUPAC(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Oc1ccc(C)cc1C)n2C
InChIInChI=1S/C23H29N3O4S/c1-6-26(7-2)31(28,29)18-9-10-20-19(15-18)24-22(25(20)5)12-13-23(27)30-21-11-8-16(3)14-17(21)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyXAIHIIXVVRYZMM-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.76
Rot. Bonds8

About (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 39489569) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID39489569
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Oc1ccc(C)cc1C)n2C
InChIInChI=1S/C23H29N3O4S/c1-6-26(7-2)31(28,29)18-9-10-20-19(15-18)24-22(25(20)5)12-13-23(27)30-21-11-8-16(3)14-17(21)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyXAIHIIXVVRYZMM-UHFFFAOYSA-N
XLogP3.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentyl-N-propan-2-ylpropanamide
CID 55601933
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42999113
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 34368790
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(2-methylpropyl)pyrazol-3-yl]propanamide
CID 35325270
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 129419128
N-[1-(3-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42998546

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 39489569) is (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Oc1ccc(C)cc1C)n2C.
What is the InChIKey of (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is XAIHIIXVVRYZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-6-26(7-2)31(28,29)18-9-10-20-19(15-18)24-22(25(20)5)12-13-23(27)30-21-11-8-16(3)14-17(21)4/h8-11,14-15H,6-7,12-13H2,1-5H3.
What are the key properties of (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 443.57 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 39489569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).