4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid

C12H13BrN2O3S — CID 107813472

IUPAC4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CSCCN2)c1
InChIInChI=1S/C12H13BrN2O3S/c13-8-2-1-7(12(17)18)5-9(8)15-11(16)10-6-19-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyZWTYLBIRSAATGM-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.79
Rot. Bonds3

About 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid

4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid (PubChem CID 107813472) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid
PubChem CID107813472
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CSCCN2)c1
InChIInChI=1S/C12H13BrN2O3S/c13-8-2-1-7(12(17)18)5-9(8)15-11(16)10-6-19-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyZWTYLBIRSAATGM-UHFFFAOYSA-N
XLogP1.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-sulfamoylphenyl)thiomorpholine-3-carboxamide
CID 82908517
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
CID 82917929
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
N-(3-bromo-5-chloro-2-methoxyphenyl)thiomorpholine-3-carboxamide
CID 82906740
N-(2-tert-butylphenyl)thiomorpholine-3-carboxamide
CID 82905917
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129425746
N-(2-chloro-4-methylphenyl)thiomorpholine-3-carboxamide
CID 82906287
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
N-(3-methylphenyl)thiomorpholine-3-carboxamide
CID 82906077
N-(4-phenylphenyl)thiomorpholine-3-carboxamide
CID 82896691
3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
CID 107813555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid (CID 107813472) is 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)C2CSCCN2)c1.
What is the InChIKey of 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid?
The InChIKey is ZWTYLBIRSAATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-8-2-1-7(12(17)18)5-9(8)15-11(16)10-6-19-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid?
4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid has a molecular weight of 345.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid is sourced from PubChem (CID 107813472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).