1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid

C11H14N2O6S — CID 89461771

IUPAC1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid
SMILESCC(=O)Nc1ccc(OC(=O)NC(C)S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O6S/c1-7(14)12-9-3-5-10(6-4-9)19-11(15)13-8(2)20(16,17)18/h3-6,8H,1-2H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyCVHRGJCOQZPXFR-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.97
Rot. Bonds4

About 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid

1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid (PubChem CID 89461771) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid
PubChem CID89461771
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid
SMILESCC(=O)Nc1ccc(OC(=O)NC(C)S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O6S/c1-7(14)12-9-3-5-10(6-4-9)19-11(15)13-8(2)20(16,17)18/h3-6,8H,1-2H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyCVHRGJCOQZPXFR-UHFFFAOYSA-N
XLogP0.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
[4-[1-(4-methoxyphenyl)ethyl]phenyl] N-[4-(4-acetamidophenoxy)phenyl]carbamate
CID 58520229
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
N-[4-[4-(ethylsulfonylmethyl)phenoxy]phenyl]acetamide
CID 12943033
[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
4-acetamidobenzenesulfonic acid chloride
CID 53446633

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid?
The IUPAC name of 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid (CID 89461771) is 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid.
What is the SMILES notation for 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid?
The canonical SMILES for 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid is CC(=O)Nc1ccc(OC(=O)NC(C)S(=O)(=O)O)cc1.
What is the InChIKey of 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid?
The InChIKey is CVHRGJCOQZPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-7(14)12-9-3-5-10(6-4-9)19-11(15)13-8(2)20(16,17)18/h3-6,8H,1-2H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid?
1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid has a molecular weight of 302.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid is sourced from PubChem (CID 89461771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).