[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

C19H20ClN3O7S — CID 2631379

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)21-18(24)12-30-19(25)16-11-14(23(26)27)7-10-17(16)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeySUCUSPVCNFTUAD-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.07
Rot. Bonds9

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2631379) has the molecular formula C19H20ClN3O7S and a molecular weight of 469.90 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2631379
Molecular FormulaC19H20ClN3O7S
Molecular Weight469.90 g/mol
Exact Mass469.07
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)21-18(24)12-30-19(25)16-11-14(23(26)27)7-10-17(16)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeySUCUSPVCNFTUAD-UHFFFAOYSA-N
XLogP3.07
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.07
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

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
N-[4-(diethylsulfamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1013330
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2631379) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is SUCUSPVCNFTUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)21-18(24)12-30-19(25)16-11-14(23(26)27)7-10-17(16)20/h5-11H,3-4,12H2,1-2H3,(H,21,24).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 469.90 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).