[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate

C21H25N3O5S2 — CID 55385751

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)s1
InChIInChI=1S/C21H25N3O5S2/c1-14-11-18(15(2)30-14)21(26)29-13-20(25)23-16-7-6-8-17(12-16)31(27,28)24-19-9-4-3-5-10-22-19/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZUJIFWKUERYTMT-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.41
Rot. Bonds6

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 55385751) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID55385751
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)s1
InChIInChI=1S/C21H25N3O5S2/c1-14-11-18(15(2)30-14)21(26)29-13-20(25)23-16-7-6-8-17(12-16)31(27,28)24-19-9-4-3-5-10-22-19/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZUJIFWKUERYTMT-UHFFFAOYSA-N
XLogP3.41
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 1-benzothiophene-2-carboxylate
CID 30791529
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7890290
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955722
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641099
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 3413148
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(2-fluorophenyl)propanoate
CID 55368181
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate (CID 55385751) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)s1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZUJIFWKUERYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-14-11-18(15(2)30-14)21(26)29-13-20(25)23-16-7-6-8-17(12-16)31(27,28)24-19-9-4-3-5-10-22-19/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 55385751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).