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

C11H12BrNO3S — CID 7259720

IUPAC2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br
InChIInChI=1S/C11H12BrNO3S/c12-10-4-2-1-3-9(10)11(14)13-8-5-6-17(15,16)7-8/h1-4,8H,5-7H2,(H,13,14)/t8-/m0/s1
InChIKeyKIVHOUOKFPDDBN-QMMMGPOBSA-N
MW318.19 g/mol
LogP1.37
Rot. Bonds2

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

2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 7259720) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID7259720
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br
InChIInChI=1S/C11H12BrNO3S/c12-10-4-2-1-3-9(10)11(14)13-8-5-6-17(15,16)7-8/h1-4,8H,5-7H2,(H,13,14)/t8-/m0/s1
InChIKeyKIVHOUOKFPDDBN-QMMMGPOBSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564652
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
2-bromo-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110364
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 7259720) is 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is KIVHOUOKFPDDBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-10-4-2-1-3-9(10)11(14)13-8-5-6-17(15,16)7-8/h1-4,8H,5-7H2,(H,13,14)/t8-/m0/s1.
What are the key properties of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 318.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 7259720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).