2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid

C11H15NO4S — CID 117037888

IUPAC2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid
SMILESCCc1ccc(S(=O)(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-3-8-4-6-9(7-5-8)17(15,16)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyTVBZWBPXORSQAE-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.65
Rot. Bonds5

About 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid

2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid (PubChem CID 117037888) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid
PubChem CID117037888
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid
SMILESCCc1ccc(S(=O)(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-3-8-4-6-9(7-5-8)17(15,16)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyTVBZWBPXORSQAE-UHFFFAOYSA-N
XLogP0.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
2-(4-methoxyphenyl)sulfonyl-2-(methylamino)acetic acid
CID 117037884
2-(4-ethylphenyl)sulfonyl-3-methylbutanoic acid
CID 15130543
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
CID 116946846
4-ethyl-N-[(2S)-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 6930626
1-(4-ethylphenyl)sulfonyl-3-(2-methylpropyl)urea
CID 154175868
1-(4-ethylphenyl)sulfonyl-N-methylmethanamine
CID 117036131
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
1-ethyl-4-methylsulfonylbenzene
CID 143759723
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid?
The IUPAC name of 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid (CID 117037888) is 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid.
What is the SMILES notation for 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid?
The canonical SMILES for 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid is CCc1ccc(S(=O)(=O)C(NC)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid?
The InChIKey is TVBZWBPXORSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-8-4-6-9(7-5-8)17(15,16)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid?
2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid has a molecular weight of 257.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid is sourced from PubChem (CID 117037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).