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

C16H16N2O6S2 — CID 3146253

IUPAC2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIInChI=1S/C16H16N2O6S2/c19-15(17-13-4-2-1-3-12(13)16(20)21)14-9-11(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21)
InChIKeyKJZCPGXHFAJIFV-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.72
Rot. Bonds5

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

2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 3146253) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID3146253
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIInChI=1S/C16H16N2O6S2/c19-15(17-13-4-2-1-3-12(13)16(20)21)14-9-11(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21)
InChIKeyKJZCPGXHFAJIFV-UHFFFAOYSA-N
XLogP1.72
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
2-({[5-Bromo-4-(4-morpholinylsulfonyl)-2-thienyl]carbonyl}amino)benzoic acid
CID 1235832
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602649
Ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
CID 2089420
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(methanesulfonamido)benzoate
CID 2471603
Methyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 2809855

Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid (CID 3146253) is 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)cs1.
What is the InChIKey of 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is KJZCPGXHFAJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c19-15(17-13-4-2-1-3-12(13)16(20)21)14-9-11(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid?
2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 3146253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).