2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

C12H13NO6S2 — CID 79272293

IUPAC2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO6S2/c1-3-8-13(9-12(14)15)21(18,19)11-6-4-10(5-7-11)20(2,16)17/h1,4-7H,8-9H2,2H3,(H,14,15)
InChIKeyDLTBRRWZGYCOKJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP-0.20
Rot. Bonds6

About 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79272293) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79272293
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO6S2/c1-3-8-13(9-12(14)15)21(18,19)11-6-4-10(5-7-11)20(2,16)17/h1,4-7H,8-9H2,2H3,(H,14,15)
InChIKeyDLTBRRWZGYCOKJ-UHFFFAOYSA-N
XLogP-0.20
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 114280111
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274975
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79272293) is 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is DLTBRRWZGYCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-3-8-13(9-12(14)15)21(18,19)11-6-4-10(5-7-11)20(2,16)17/h1,4-7H,8-9H2,2H3,(H,14,15).
What are the key properties of 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 331.37 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).