2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid

C15H23NO4S — CID 103520939

IUPAC2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-12-5-7-13(8-6-12)16(11-14(17)18)21(19,20)10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeyJFYHUYUKHYMLLP-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.65
Rot. Bonds6

About 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid

2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid (PubChem CID 103520939) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid
PubChem CID103520939
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-12-5-7-13(8-6-12)16(11-14(17)18)21(19,20)10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeyJFYHUYUKHYMLLP-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
2-[N-(ethylsulfamoyl)-4-methylanilino]acetic acid
CID 114805606
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 838667
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
CID 63687300
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
CID 3453928
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetic acid
CID 126459099
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid (CID 103520939) is 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)S(=O)(=O)CCC(C)(C)C)cc1.
What is the InChIKey of 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid?
The InChIKey is JFYHUYUKHYMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-5-7-13(8-6-12)16(11-14(17)18)21(19,20)10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,18).
What are the key properties of 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid?
2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 103520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).