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

C12H14ClNO4S — CID 62132347

IUPAC5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-19(17,18)7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyLCFRASGWLHAQFP-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.88
Rot. Bonds4

About 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid

5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid (PubChem CID 62132347) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
PubChem CID62132347
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-19(17,18)7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyLCFRASGWLHAQFP-UHFFFAOYSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]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

4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid (CID 62132347) is 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid is O=C(O)c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid?
The InChIKey is LCFRASGWLHAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-19(17,18)7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid?
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid has a molecular weight of 303.77 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 62132347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).