2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid

C16H15BrN2O6S2 — CID 1235832

IUPAC2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1
InChIInChI=1S/C16H15BrN2O6S2/c17-14-13(27(23,24)19-5-7-25-8-6-19)9-12(26-14)15(20)18-11-4-2-1-3-10(11)16(21)22/h1-4,9H,5-8H2,(H,18,20)(H,21,22)
InChIKeyMEFJRAUPFSLEHK-UHFFFAOYSA-N
MW475.34 g/mol
LogP2.48
Rot. Bonds5

About 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid

2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 1235832) has the molecular formula C16H15BrN2O6S2 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID1235832
Molecular FormulaC16H15BrN2O6S2
Molecular Weight475.34 g/mol
Exact Mass473.96
IUPAC Name2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1
InChIInChI=1S/C16H15BrN2O6S2/c17-14-13(27(23,24)19-5-7-25-8-6-19)9-12(26-14)15(20)18-11-4-2-1-3-10(11)16(21)22/h1-4,9H,5-8H2,(H,18,20)(H,21,22)
InChIKeyMEFJRAUPFSLEHK-UHFFFAOYSA-N
XLogP2.48
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (CID 1235832) is 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1.
What is the InChIKey of 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is MEFJRAUPFSLEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S2/c17-14-13(27(23,24)19-5-7-25-8-6-19)9-12(26-14)15(20)18-11-4-2-1-3-10(11)16(21)22/h1-4,9H,5-8H2,(H,18,20)(H,21,22).
What are the key properties of 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 475.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1235832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).