4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid

C14H20N2O6S — CID 119177738

IUPAC4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
SMILESCC(C)OCCS(=O)(=O)NCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)22-7-8-23(20,21)15-9-13(17)16-12-5-3-11(4-6-12)14(18)19/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGUGMHKZSYYXOLQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.67
Rot. Bonds9

About 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid

4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid (PubChem CID 119177738) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
PubChem CID119177738
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
SMILESCC(C)OCCS(=O)(=O)NCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)22-7-8-23(20,21)15-9-13(17)16-12-5-3-11(4-6-12)14(18)19/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGUGMHKZSYYXOLQ-UHFFFAOYSA-N
XLogP0.67
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
N-(6-amino-3-pyridinyl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide;hydrochloride
CID 119515101
2-[3-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119352057
2-methyl-2-[4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696279
(2S)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119238322
N-(2-amino-2-phenylethyl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
CID 119527626
4-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 58392578
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
CID 119618069
methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate
CID 112999988
(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid
CID 120692493

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid (CID 119177738) is 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid is CC(C)OCCS(=O)(=O)NCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid?
The InChIKey is GUGMHKZSYYXOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-10(2)22-7-8-23(20,21)15-9-13(17)16-12-5-3-11(4-6-12)14(18)19/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid?
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 119177738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).