ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate

C16H20BrClN4O4S — CID 90953727

IUPACethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate
SMILES[H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1NS(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C16H20BrClN4O4S/c1-2-26-15(23)9-20-13-4-3-5-14(11(13)7-19)22-27(24,25)10-6-12(17)16(18)21-8-10/h6-8,11,14,19,22H,2-5,9H2,1H3/b19-7+,20-13+
InChIKeyWQMWAEUMOZEOML-MPNHBPGUSA-N
MW479.78 g/mol
LogP2.60
Rot. Bonds7

About ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate

ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate (PubChem CID 90953727) has the molecular formula C16H20BrClN4O4S and a molecular weight of 479.78 g/mol. Its IUPAC name is ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate
PubChem CID90953727
Molecular FormulaC16H20BrClN4O4S
Molecular Weight479.78 g/mol
Exact Mass478.01
IUPAC Nameethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate
SMILES[H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1NS(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C16H20BrClN4O4S/c1-2-26-15(23)9-20-13-4-3-5-14(11(13)7-19)22-27(24,25)10-6-12(17)16(18)21-8-10/h6-8,11,14,19,22H,2-5,9H2,1H3/b19-7+,20-13+
InChIKeyWQMWAEUMOZEOML-MPNHBPGUSA-N
XLogP2.60
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The IUPAC name of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate (CID 90953727) is ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate is [H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1NS(=O)(=O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The InChIKey is WQMWAEUMOZEOML-MPNHBPGUSA-N. The full InChI is InChI=1S/C16H20BrClN4O4S/c1-2-26-15(23)9-20-13-4-3-5-14(11(13)7-19)22-27(24,25)10-6-12(17)16(18)21-8-10/h6-8,11,14,19,22H,2-5,9H2,1H3/b19-7+,20-13+.
What are the key properties of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate has a molecular weight of 479.78 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate is sourced from PubChem (CID 90953727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).