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

C13H15BrN2O4S — CID 51240327

IUPAC3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrN2O4S/c14-10-3-1-2-9(6-10)13(18)15-7-12(17)16-11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,15,18)(H,16,17)
InChIKeyHOXXKBQNFFGLFU-UHFFFAOYSA-N
MW375.24 g/mol
LogP0.48
Rot. Bonds4

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

3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide (PubChem CID 51240327) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
PubChem CID51240327
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrN2O4S/c14-10-3-1-2-9(6-10)13(18)15-7-12(17)16-11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,15,18)(H,16,17)
InChIKeyHOXXKBQNFFGLFU-UHFFFAOYSA-N
XLogP0.48
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 98787009
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-oxo-5-phenylpentanamide
CID 110606015

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide (CID 51240327) is 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide?
The InChIKey is HOXXKBQNFFGLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c14-10-3-1-2-9(6-10)13(18)15-7-12(17)16-11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,15,18)(H,16,17).
What are the key properties of 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide has a molecular weight of 375.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 51240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).