3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide

C12H15BrN2O3S — CID 81041972

IUPAC3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESNc1cc(C(=O)NCC2CCCS2(=O)=O)ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeySVZPSICMBIUXRC-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.34
Rot. Bonds3

About 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide

3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (PubChem CID 81041972) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
PubChem CID81041972
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESNc1cc(C(=O)NCC2CCCS2(=O)=O)ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeySVZPSICMBIUXRC-UHFFFAOYSA-N
XLogP1.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.34
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-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
3-amino-4-bromo-N-(cyclopentylmethyl)benzamide
CID 61095376
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 103827085
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
3-amino-4-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79352767
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 81042497

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (CID 81041972) is 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is Nc1cc(C(=O)NCC2CCCS2(=O)=O)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The InChIKey is SVZPSICMBIUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide has a molecular weight of 347.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 81041972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).