2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide

C15H18BrClN2O4S — CID 86878319

IUPAC2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cc(Cl)ccc1Br)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18BrClN2O4S/c1-9(14(20)18-7-10-4-5-24(22,23)8-10)19-15(21)12-6-11(17)2-3-13(12)16/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyCSNZTGIFFVQVFV-UHFFFAOYSA-N
MW437.74 g/mol
LogP1.77
Rot. Bonds5

About 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide

2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 86878319) has the molecular formula C15H18BrClN2O4S and a molecular weight of 437.74 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID86878319
Molecular FormulaC15H18BrClN2O4S
Molecular Weight437.74 g/mol
Exact Mass435.99
IUPAC Name2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cc(Cl)ccc1Br)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18BrClN2O4S/c1-9(14(20)18-7-10-4-5-24(22,23)8-10)19-15(21)12-6-11(17)2-3-13(12)16/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyCSNZTGIFFVQVFV-UHFFFAOYSA-N
XLogP1.77
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 86878314
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
4-chloro-N-[1-oxo-1-(piperidin-3-ylmethylamino)propan-2-yl]benzamide;hydrochloride
CID 119464126
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide (CID 86878319) is 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1cc(Cl)ccc1Br)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is CSNZTGIFFVQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O4S/c1-9(14(20)18-7-10-4-5-24(22,23)8-10)19-15(21)12-6-11(17)2-3-13(12)16/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 437.74 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 86878319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).