4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid

C13H17NO5S — CID 104698285

IUPAC4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H17NO5S/c1-14(11-6-4-10(5-7-11)13(15)16)20(17,18)9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyDPSUFCJGJKBXSQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.33
Rot. Bonds5

About 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid

4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid (PubChem CID 104698285) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid
PubChem CID104698285
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H17NO5S/c1-14(11-6-4-10(5-7-11)13(15)16)20(17,18)9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyDPSUFCJGJKBXSQ-UHFFFAOYSA-N
XLogP1.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclopropylsulfonyl(methyl)amino]benzoic acid
CID 104698286
4-[benzenesulfonyl(methyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1118210
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 989154
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
4-[methyl(thiophen-2-ylsulfonyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 27261173
N-methyl-2-(oxolan-2-yl)-N-(4-sulfamoylphenyl)acetamide
CID 65159263
N-methyl-N-[4-(methylamino)cyclohexyl]-1-(oxolan-2-yl)methanesulfonamide
CID 79122258
N-benzyl-N-(2-hydroxy-2-methylpropyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 124615175

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid?
The IUPAC name of 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid (CID 104698285) is 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)CC1CCCO1.
What is the InChIKey of 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid?
The InChIKey is DPSUFCJGJKBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-14(11-6-4-10(5-7-11)13(15)16)20(17,18)9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid?
4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 104698285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).