2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid

C12H16ClNO4S — CID 63687300

IUPAC2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
SMILESCC(C)(C)S(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)19(17,18)14(8-11(15)16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyXUFPVMUVAWURJU-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.36
Rot. Bonds4

About 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid

2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid (PubChem CID 63687300) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
PubChem CID63687300
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
SMILESCC(C)(C)S(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)19(17,18)14(8-11(15)16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyXUFPVMUVAWURJU-UHFFFAOYSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-4-chloroanilino)acetic acid
CID 65269874
2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid
CID 103520939
2-(N-(2-chlorophenyl)sulfonylanilino)acetic acid
CID 1486714
5-[carboxymethyl-(2,5-dichlorophenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894659
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
N-tert-butyl-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143904
2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
CID 63227860
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid
CID 174450460

Frequently Asked Questions

What is the IUPAC name of 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid?
The IUPAC name of 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid (CID 63687300) is 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid.
What is the SMILES notation for 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid?
The canonical SMILES for 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid is CC(C)(C)S(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid?
The InChIKey is XUFPVMUVAWURJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-12(2,3)19(17,18)14(8-11(15)16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid?
2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid has a molecular weight of 305.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid is sourced from PubChem (CID 63687300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).