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

C19H23Cl2N3O5S — CID 4603685

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl
InChIInChI=1S/C19H23Cl2N3O5S/c1-18(12-19(18,20)21)17(26)29-11-16(25)23-13-6-5-7-14(10-13)30(27,28)24-15-8-3-2-4-9-22-15/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyQCTKQFGGFBNAQJ-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.00
Rot. Bonds6

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 4603685) has the molecular formula C19H23Cl2N3O5S and a molecular weight of 476.38 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID4603685
Molecular FormulaC19H23Cl2N3O5S
Molecular Weight476.38 g/mol
Exact Mass475.07
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl
InChIInChI=1S/C19H23Cl2N3O5S/c1-18(12-19(18,20)21)17(26)29-11-16(25)23-13-6-5-7-14(10-13)30(27,28)24-15-8-3-2-4-9-22-15/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyQCTKQFGGFBNAQJ-UHFFFAOYSA-N
XLogP3.00
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 4603685) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is QCTKQFGGFBNAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O5S/c1-18(12-19(18,20)21)17(26)29-11-16(25)23-13-6-5-7-14(10-13)30(27,28)24-15-8-3-2-4-9-22-15/h5-7,10H,2-4,8-9,11-12H2,1H3,(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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 476.38 g/mol, XLogP of 3.00, 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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4603685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).