[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate

C19H25N3O5S — CID 4036552

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H25N3O5S/c1-13-10-16(13)19(24)27-12-18(23)21-14-6-5-7-15(11-14)28(25,26)22-17-8-3-2-4-9-20-17/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyMUTDXYHSHCZRSQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.08
Rot. Bonds6

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 4036552) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID4036552
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H25N3O5S/c1-13-10-16(13)19(24)27-12-18(23)21-14-6-5-7-15(11-14)28(25,26)22-17-8-3-2-4-9-20-17/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyMUTDXYHSHCZRSQ-UHFFFAOYSA-N
XLogP2.08
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3668385
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-fluorophenyl)acetate
CID 4377778
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4591220
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4603685
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4020609
[1-(3-Morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 4181266
[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 16247150
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4668031
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24978923
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate
CID 3381464
[2-[3-[Methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate
CID 5053335
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate
CID 4664437

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-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate (CID 4036552) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is MUTDXYHSHCZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13-10-16(13)19(24)27-12-18(23)21-14-6-5-7-15(11-14)28(25,26)22-17-8-3-2-4-9-20-17/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4036552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).