2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid

C18H21NO5S — CID 1022049

IUPAC2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21NO5S/c1-12-5-8-16(24-4)17(9-12)25(22,23)19(11-18(20)21)15-7-6-13(2)14(3)10-15/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyROCKQVSGLDJEJQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.90
Rot. Bonds6

About 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid

2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid (PubChem CID 1022049) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid
PubChem CID1022049
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21NO5S/c1-12-5-8-16(24-4)17(9-12)25(22,23)19(11-18(20)21)15-7-6-13(2)14(3)10-15/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyROCKQVSGLDJEJQ-UHFFFAOYSA-N
XLogP2.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 838667
N-(3,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126394594
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 126391900
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)-N-[(2S)-pentan-2-yl]acetamide
CID 126394527
N-(4-bromophenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126394469
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 126398035
N-(2-fluorophenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126395488
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 2992480
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796017
2-(4-fluoro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 2988323
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-(4-methoxyphenyl)-N-methylacetamide
CID 100797108
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-propan-2-ylacetamide
CID 126395330

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid?
The IUPAC name of 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid (CID 1022049) is 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid.
What is the SMILES notation for 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid?
The canonical SMILES for 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid?
The InChIKey is ROCKQVSGLDJEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-5-8-16(24-4)17(9-12)25(22,23)19(11-18(20)21)15-7-6-13(2)14(3)10-15/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid?
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid has a molecular weight of 363.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetic acid is sourced from PubChem (CID 1022049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).