2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid

C17H19NO5S — CID 87508306

IUPAC2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
SMILESCc1ccc(S(=O)(=O)OCCN(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-14-7-9-16(10-8-14)24(21,22)23-12-11-18(13-17(19)20)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyNISHCRCRBNFULL-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.29
Rot. Bonds8

About 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid

2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid (PubChem CID 87508306) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
PubChem CID87508306
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
SMILESCc1ccc(S(=O)(=O)OCCN(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-14-7-9-16(10-8-14)24(21,22)23-12-11-18(13-17(19)20)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyNISHCRCRBNFULL-UHFFFAOYSA-N
XLogP2.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate
CID 19000259
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid (CID 87508306) is 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid is Cc1ccc(S(=O)(=O)OCCN(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid?
The InChIKey is NISHCRCRBNFULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-14-7-9-16(10-8-14)24(21,22)23-12-11-18(13-17(19)20)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid?
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid is sourced from PubChem (CID 87508306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).