3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid

C13H14BrNO5S — CID 104517641

IUPAC3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)c(Br)c1
InChIInChI=1S/C13H14BrNO5S/c14-9-7-8(13(17)18)4-5-10(9)15-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyDVMZBPYHQZJHHS-UHFFFAOYSA-N
MW376.23 g/mol
LogP2.05
Rot. Bonds3

About 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid

3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid (PubChem CID 104517641) has the molecular formula C13H14BrNO5S and a molecular weight of 376.23 g/mol. Its IUPAC name is 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
PubChem CID104517641
Molecular FormulaC13H14BrNO5S
Molecular Weight376.23 g/mol
Exact Mass374.98
IUPAC Name3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)c(Br)c1
InChIInChI=1S/C13H14BrNO5S/c14-9-7-8(13(17)18)4-5-10(9)15-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyDVMZBPYHQZJHHS-UHFFFAOYSA-N
XLogP2.05
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 106740129
2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
CID 104517456
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
CID 107745484

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid (CID 104517641) is 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid?
The InChIKey is DVMZBPYHQZJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5S/c14-9-7-8(13(17)18)4-5-10(9)15-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11H,1-3,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid?
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid has a molecular weight of 376.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 104517641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).