4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

C12H17NO5S — CID 79149174

IUPAC4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)18-7-8-19(16,17)13-11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyYVAWXMKHHBCPNF-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.55
Rot. Bonds7

About 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (PubChem CID 79149174) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
PubChem CID79149174
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)18-7-8-19(16,17)13-11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyYVAWXMKHHBCPNF-UHFFFAOYSA-N
XLogP1.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
CID 119177738
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593806
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
N-(4-bromo-3-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 113249970
4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
CID 136549173
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79594362
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
2-methyl-4-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79592852
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79130523
4-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
CID 114461975

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (CID 79149174) is 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid is CC(C)OCCS(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The InChIKey is YVAWXMKHHBCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(2)18-7-8-19(16,17)13-11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid is sourced from PubChem (CID 79149174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).