2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid

C16H17NO5S — CID 807924

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid
SMILESCCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-22-15-11-7-6-10-14(15)17(12-16(18)19)23(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyYXFFRLRIPOLUSP-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.37
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid

2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid (PubChem CID 807924) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid
PubChem CID807924
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid
SMILESCCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-22-15-11-7-6-10-14(15)17(12-16(18)19)23(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyYXFFRLRIPOLUSP-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bapta
CID 104751
4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
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N-(2-Methoxy-phenyl)-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 651524
N-(2-methoxyphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 2771918
N-(2-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4880111
N-[(3,4-dimethoxyphenyl)sulfonyl]-N-(4-methoxyphenyl)glycine
CID 1123806
1-(4-Butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2921330
N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycine
CID 362726
N-[(4-ethoxyphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 802604
BAPTA Tetramethyl ester
CID 3452402
methyl 3-(4-methoxy-N-phenylphenylsulfonamido)propanoate
CID 665700
N-(methylsulfonyl)-N-(4-phenoxyphenyl)glycine
CID 872546

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid (CID 807924) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid is CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid?
The InChIKey is YXFFRLRIPOLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-22-15-11-7-6-10-14(15)17(12-16(18)19)23(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetic acid is sourced from PubChem (CID 807924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).