4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid

C13H16N2O5S — CID 63923964

IUPAC4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-12(17)9-3-5-10(6-4-9)14-13(18)15-11-2-1-7-21(19,20)8-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyVEMRVKQOZBNRTO-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.08
Rot. Bonds3

About 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid

4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid (PubChem CID 63923964) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
PubChem CID63923964
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-12(17)9-3-5-10(6-4-9)14-13(18)15-11-2-1-7-21(19,20)8-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyVEMRVKQOZBNRTO-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 4-[(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

1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzoyl]piperidine-4-carboxamide
CID 39342102
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 39314332
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid (CID 63923964) is 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
The InChIKey is VEMRVKQOZBNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-12(17)9-3-5-10(6-4-9)14-13(18)15-11-2-1-7-21(19,20)8-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid?
4-[(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 4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).