5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide

C12H17N3O3S — CID 81040216

IUPAC5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
SMILESNC(=O)c1cc(N)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H17N3O3S/c13-8-3-4-11(10(6-8)12(14)16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyFGRFPBXOGRUQDI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.36
Rot. Bonds4

About 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide

5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide (PubChem CID 81040216) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
PubChem CID81040216
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
SMILESNC(=O)c1cc(N)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H17N3O3S/c13-8-3-4-11(10(6-8)12(14)16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyFGRFPBXOGRUQDI-UHFFFAOYSA-N
XLogP0.36
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671
4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 81042497
5-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzamide
CID 105420168
1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81039941
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
5-amino-2-[(2-methoxy-2-methylpropyl)amino]benzamide
CID 104765046

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The IUPAC name of 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide (CID 81040216) is 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide.
What is the SMILES notation for 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The canonical SMILES for 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide is NC(=O)c1cc(N)ccc1NCC1CCCS1(=O)=O.
What is the InChIKey of 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The InChIKey is FGRFPBXOGRUQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-8-3-4-11(10(6-8)12(14)16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16).
What are the key properties of 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide has a molecular weight of 283.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide is sourced from PubChem (CID 81040216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).