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

C17H22BrClN4O4S — CID 90912170

IUPACethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate
SMILES[H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1N(C)S(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C17H22BrClN4O4S/c1-3-27-16(24)10-21-14-5-4-6-15(12(14)8-20)23(2)28(25,26)11-7-13(18)17(19)22-9-11/h7-9,12,15,20H,3-6,10H2,1-2H3/b20-8+,21-14+
InChIKeyCNAKXNCKEAPOEN-IZTPJPFJSA-N
MW493.81 g/mol
LogP2.94
Rot. Bonds7

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

ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate (PubChem CID 90912170) has the molecular formula C17H22BrClN4O4S and a molecular weight of 493.81 g/mol. Its IUPAC name is ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate
PubChem CID90912170
Molecular FormulaC17H22BrClN4O4S
Molecular Weight493.81 g/mol
Exact Mass492.02
IUPAC Nameethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate
SMILES[H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1N(C)S(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C17H22BrClN4O4S/c1-3-27-16(24)10-21-14-5-4-6-15(12(14)8-20)23(2)28(25,26)11-7-13(18)17(19)22-9-11/h7-9,12,15,20H,3-6,10H2,1-2H3/b20-8+,21-14+
InChIKeyCNAKXNCKEAPOEN-IZTPJPFJSA-N
XLogP2.94
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
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)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The IUPAC name of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate (CID 90912170) is ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate is [H]/N=C/C1/C(=N/CC(=O)OCC)CCCC1N(C)S(=O)(=O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
The InChIKey is CNAKXNCKEAPOEN-IZTPJPFJSA-N. The full InChI is InChI=1S/C17H22BrClN4O4S/c1-3-27-16(24)10-21-14-5-4-6-15(12(14)8-20)23(2)28(25,26)11-7-13(18)17(19)22-9-11/h7-9,12,15,20H,3-6,10H2,1-2H3/b20-8+,21-14+.
What are the key properties of ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate?
ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate has a molecular weight of 493.81 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 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)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate is sourced from PubChem (CID 90912170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).