2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C12H15ClN2O3S — CID 63659868

IUPAC2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESNc1cccc(Cl)c1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c13-9-2-1-3-10(14)11(9)12(16)15-6-8-4-5-19(17,18)7-8/h1-3,8H,4-7,14H2,(H,15,16)
InChIKeyZZHQDIULGHHVHL-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.09
Rot. Bonds3

About 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 63659868) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID63659868
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESNc1cccc(Cl)c1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c13-9-2-1-3-10(14)11(9)12(16)15-6-8-4-5-19(17,18)7-8/h1-3,8H,4-7,14H2,(H,15,16)
InChIKeyZZHQDIULGHHVHL-UHFFFAOYSA-N
XLogP1.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
5-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]furan-2-carboxamide
CID 70748000
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
N-[(1,1-dioxothiolan-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040333
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 63659868) is 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is Nc1cccc(Cl)c1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is ZZHQDIULGHHVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-9-2-1-3-10(14)11(9)12(16)15-6-8-4-5-19(17,18)7-8/h1-3,8H,4-7,14H2,(H,15,16).
What are the key properties of 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 302.78 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 63659868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).