3-[(methylsulfonimidoyl)amino]benzoic acid

C8H10N2O3S — CID 164648451

IUPAC3-[(methylsulfonimidoyl)amino]benzoic acid
SMILES[H]N=S(C)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H10N2O3S/c1-14(9,13)10-7-4-2-3-6(5-7)8(11)12/h2-5H,1H3,(H,11,12)(H2,9,10,13)
InChIKeyHVXQBYQOEBESCR-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.39
Rot. Bonds3

About 3-[(methylsulfonimidoyl)amino]benzoic acid

3-[(methylsulfonimidoyl)amino]benzoic acid (PubChem CID 164648451) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-[(methylsulfonimidoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(methylsulfonimidoyl)amino]benzoic acid
PubChem CID164648451
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-[(methylsulfonimidoyl)amino]benzoic acid
SMILES[H]N=S(C)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H10N2O3S/c1-14(9,13)10-7-4-2-3-6(5-7)8(11)12/h2-5H,1H3,(H,11,12)(H2,9,10,13)
InChIKeyHVXQBYQOEBESCR-UHFFFAOYSA-N
XLogP1.39
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-(methanesulfonamido)benzoic acid;2-methylpyridine
CID 174337285
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(octylsulfonylamino)benzoic acid
CID 152726076
3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
CID 84760738
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
ethane;3-hydrazinylbenzoic acid
CID 142968377
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579

Frequently Asked Questions

What is the IUPAC name of 3-[(methylsulfonimidoyl)amino]benzoic acid?
The IUPAC name of 3-[(methylsulfonimidoyl)amino]benzoic acid (CID 164648451) is 3-[(methylsulfonimidoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(methylsulfonimidoyl)amino]benzoic acid?
The canonical SMILES for 3-[(methylsulfonimidoyl)amino]benzoic acid is [H]N=S(C)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(methylsulfonimidoyl)amino]benzoic acid?
The InChIKey is HVXQBYQOEBESCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-14(9,13)10-7-4-2-3-6(5-7)8(11)12/h2-5H,1H3,(H,11,12)(H2,9,10,13).
What are the key properties of 3-[(methylsulfonimidoyl)amino]benzoic acid?
3-[(methylsulfonimidoyl)amino]benzoic acid has a molecular weight of 214.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(methylsulfonimidoyl)amino]benzoic acid is sourced from PubChem (CID 164648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).