4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid

C12H15NO5S — CID 64554499

IUPAC4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C12H15NO5S/c14-8-7-13(19(17,18)11-5-6-11)10-3-1-9(2-4-10)12(15)16/h1-4,11,14H,5-8H2,(H,15,16)
InChIKeyPSOUGDFEZIYDEH-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.68
Rot. Bonds6

About 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid

4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid (PubChem CID 64554499) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid
PubChem CID64554499
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C12H15NO5S/c14-8-7-13(19(17,18)11-5-6-11)10-3-1-9(2-4-10)12(15)16/h1-4,11,14H,5-8H2,(H,15,16)
InChIKeyPSOUGDFEZIYDEH-UHFFFAOYSA-N
XLogP0.68
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid?
The IUPAC name of 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid (CID 64554499) is 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid?
The canonical SMILES for 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid is O=C(O)c1ccc(N(CCO)S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid?
The InChIKey is PSOUGDFEZIYDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-8-7-13(19(17,18)11-5-6-11)10-3-1-9(2-4-10)12(15)16/h1-4,11,14H,5-8H2,(H,15,16).
What are the key properties of 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid?
4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid is sourced from PubChem (CID 64554499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).