4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid

C13H17NO4S — CID 62217623

IUPAC4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-19(17,18)8-6-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyJHBQUHCAROMUPX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.05
Rot. Bonds4

About 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid

4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid (PubChem CID 62217623) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
PubChem CID62217623
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-19(17,18)8-6-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyJHBQUHCAROMUPX-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid
CID 104608237
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
CID 122124229

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid (CID 62217623) is 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid?
The InChIKey is JHBQUHCAROMUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-19(17,18)8-6-12/h1-4,12,14H,5-9H2,(H,15,16).
What are the key properties of 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid?
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 62217623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).