2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid

C19H23NO4S — CID 58978369

IUPAC2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-5-9-16(10-6-14)20(13-18(21)22)25(23,24)17-11-7-15(8-12-17)19(2,3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyGGXXSNYPUHOKJX-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.57
Rot. Bonds5

About 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid (PubChem CID 58978369) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
PubChem CID58978369
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-5-9-16(10-6-14)20(13-18(21)22)25(23,24)17-11-7-15(8-12-17)19(2,3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyGGXXSNYPUHOKJX-UHFFFAOYSA-N
XLogP3.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
CID 10409682
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-bis(2-hydroxyethyl)acetamide
CID 10388987
N-tert-butyl-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 4610141
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244
2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
CID 28590060
N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 58978395
N,N-diethyl-2-(4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetamide
CID 142673074
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 177380835
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
2-[N-(3,3-dimethylbutylsulfonyl)-4-methylanilino]acetic acid
CID 103520939

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid (CID 58978369) is 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid?
The InChIKey is GGXXSNYPUHOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-5-9-16(10-6-14)20(13-18(21)22)25(23,24)17-11-7-15(8-12-17)19(2,3)4/h5-12H,13H2,1-4H3,(H,21,22).
What are the key properties of 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid?
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid has a molecular weight of 361.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid is sourced from PubChem (CID 58978369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).