2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid

C12H14ClNO7S — CID 122068063

IUPAC2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)NC(C)C(=O)O)c1OC
InChIInChI=1S/C12H14ClNO7S/c1-6(11(15)16)14-22(18,19)9-5-7(13)4-8(10(9)20-2)12(17)21-3/h4-6,14H,1-3H3,(H,15,16)
InChIKeyZKEJCGUZJZUOBM-UHFFFAOYSA-N
MW351.76 g/mol
LogP0.89
Rot. Bonds6

About 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid

2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid (PubChem CID 122068063) has the molecular formula C12H14ClNO7S and a molecular weight of 351.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
PubChem CID122068063
Molecular FormulaC12H14ClNO7S
Molecular Weight351.76 g/mol
Exact Mass351.02
IUPAC Name2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)NC(C)C(=O)O)c1OC
InChIInChI=1S/C12H14ClNO7S/c1-6(11(15)16)14-22(18,19)9-5-7(13)4-8(10(9)20-2)12(17)21-3/h4-6,14H,1-3H3,(H,15,16)
InChIKeyZKEJCGUZJZUOBM-UHFFFAOYSA-N
XLogP0.89
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid (CID 122068063) is 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid is COC(=O)c1cc(Cl)cc(S(=O)(=O)NC(C)C(=O)O)c1OC.
What is the InChIKey of 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ZKEJCGUZJZUOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO7S/c1-6(11(15)16)14-22(18,19)9-5-7(13)4-8(10(9)20-2)12(17)21-3/h4-6,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid has a molecular weight of 351.76 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 122068063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).