2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid

C13H16N2O5S — CID 61181828

IUPAC2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-15(11-5-3-2-4-10(11)12(16)17)13(18)14-9-6-7-21(19,20)8-9/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPGLXNMZHASVLLI-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.72
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid

2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid (PubChem CID 61181828) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
PubChem CID61181828
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-15(11-5-3-2-4-10(11)12(16)17)13(18)14-9-6-7-21(19,20)8-9/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPGLXNMZHASVLLI-UHFFFAOYSA-N
XLogP0.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
CID 61198603
2-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]benzoic acid
CID 62409411
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
methyl 2-[cyclopropylcarbamoyl(methyl)amino]benzoate
CID 62700811
2-[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]benzoic acid
CID 106258157
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
CID 43172795
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 167969729
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid (CID 61181828) is 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid is CN(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid?
The InChIKey is PGLXNMZHASVLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-15(11-5-3-2-4-10(11)12(16)17)13(18)14-9-6-7-21(19,20)8-9/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid?
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid is sourced from PubChem (CID 61181828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).