4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

C16H23ClN2O5S — CID 119133535

IUPAC4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CC(C)(C)C(=O)O)ccc1Cl
InChIInChI=1S/C16H23ClN2O5S/c1-5-19(6-2)25(23,24)13-9-11(7-8-12(13)17)18-14(20)10-16(3,4)15(21)22/h7-9H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyRKWNQWIDWVHTDV-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.81
Rot. Bonds8

About 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133535) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133535
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Name4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CC(C)(C)C(=O)O)ccc1Cl
InChIInChI=1S/C16H23ClN2O5S/c1-5-19(6-2)25(23,24)13-9-11(7-8-12(13)17)18-14(20)10-16(3,4)15(21)22/h7-9H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyRKWNQWIDWVHTDV-UHFFFAOYSA-N
XLogP2.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butylsulfanyl-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 78780498
2-(4-bromophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 51618352
2-(4-aminophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 119679886
2-(4-aminophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119679885
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
7-amino-N-[4-chloro-3-(diethylsulfamoyl)phenyl]heptanamide;hydrochloride
CID 119679881
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9426542
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(2-methoxyethylamino)acetamide
CID 119679914
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119679906
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
2-amino-N-[4-chloro-3-(diethylsulfamoyl)phenyl]pentanamide
CID 119266241
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(1-ethylpyrazol-4-yl)acetamide
CID 99788498

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133535) is 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is CCN(CC)S(=O)(=O)c1cc(NC(=O)CC(C)(C)C(=O)O)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is RKWNQWIDWVHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S/c1-5-19(6-2)25(23,24)13-9-11(7-8-12(13)17)18-14(20)10-16(3,4)15(21)22/h7-9H,5-6,10H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 390.89 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(diethylsulfamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).