4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid

C12H18N2O4S — CID 122126369

IUPAC4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNS(=O)(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(2,11(15)16)6-7-14-19(17,18)10-5-3-4-9(13)8-10/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeySXOVHSVPCYMESI-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.05
Rot. Bonds6

About 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid

4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126369) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
PubChem CID122126369
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNS(=O)(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(2,11(15)16)6-7-14-19(17,18)10-5-3-4-9(13)8-10/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeySXOVHSVPCYMESI-UHFFFAOYSA-N
XLogP1.05
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
3-amino-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 113498451
2-[(3-aminophenyl)sulfonylamino]ethyl carbamate
CID 83202632
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-amino-N-(2-methyl-2-methylsulfonylpropyl)benzenesulfonamide
CID 79551722
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498666
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
3-(propylsulfamoyl)benzoic acid
CID 2442822
6-(benzenesulfonamido)-4,4-dimethylhexanoic acid
CID 65284771
5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
CID 22151564

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid (CID 122126369) is 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNS(=O)(=O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid?
The InChIKey is SXOVHSVPCYMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,11(15)16)6-7-14-19(17,18)10-5-3-4-9(13)8-10/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid?
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).