[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C23H26ClN5O7S — CID 3601726

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)n2C
InChIInChI=1S/C23H26ClN5O7S/c1-4-28(5-2)37(34,35)16-7-9-19-18(13-16)26-21(27(19)3)10-11-23(31)36-14-22(30)25-15-6-8-17(24)20(12-15)29(32)33/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,30)
InChIKeyUHAHQKUCBATNIA-UHFFFAOYSA-N
MW552.01 g/mol
LogP3.28
Rot. Bonds11

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 3601726) has the molecular formula C23H26ClN5O7S and a molecular weight of 552.01 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID3601726
Molecular FormulaC23H26ClN5O7S
Molecular Weight552.01 g/mol
Exact Mass551.12
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)n2C
InChIInChI=1S/C23H26ClN5O7S/c1-4-28(5-2)37(34,35)16-7-9-19-18(13-16)26-21(27(19)3)10-11-23(31)36-14-22(30)25-15-6-8-17(24)20(12-15)29(32)33/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,30)
InChIKeyUHAHQKUCBATNIA-UHFFFAOYSA-N
XLogP3.28
TPSA153.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(3-chloro-4-fluorophenyl)-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 4816221
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 129419128
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 4964891
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
N-[5-chloro-2-(dimethylamino)phenyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 55337333
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42999113
N-[1-(3-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42998546
(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 39489569

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 3601726) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)n2C.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is UHAHQKUCBATNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O7S/c1-4-28(5-2)37(34,35)16-7-9-19-18(13-16)26-21(27(19)3)10-11-23(31)36-14-22(30)25-15-6-8-17(24)20(12-15)29(32)33/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,30).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 552.01 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 3601726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).