2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid

C13H16N2O5S — CID 63923401

IUPAC2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-12(17)10-5-1-2-6-11(10)15-13(18)14-9-4-3-7-21(19,20)8-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyHSSUMEGNKODIHW-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.08
Rot. Bonds3

About 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid

2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid (PubChem CID 63923401) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
PubChem CID63923401
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-12(17)10-5-1-2-6-11(10)15-13(18)14-9-4-3-7-21(19,20)8-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyHSSUMEGNKODIHW-UHFFFAOYSA-N
XLogP1.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
CID 81499172
1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 95636178
(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
CID 104984424
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
CID 114274822

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid (CID 63923401) is 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid is O=C(Nc1ccccc1C(=O)O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The InChIKey is HSSUMEGNKODIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-12(17)10-5-1-2-6-11(10)15-13(18)14-9-4-3-7-21(19,20)8-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63923401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).