N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide

C20H21BrClN3O3S — CID 86709319

IUPACN-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(CCOCC#N)c2cc(Br)ccc2Oc2cnc(Cl)cc21
InChIInChI=1S/C20H21BrClN3O3S/c1-19(2,3)29(26)25-20(6-8-27-9-7-23)14-10-13(21)4-5-16(14)28-17-12-24-18(22)11-15(17)20/h4-5,10-12,25H,6,8-9H2,1-3H3
InChIKeyPZQFOEVKVIDXMP-UHFFFAOYSA-N
MW498.83 g/mol
LogP4.83
Rot. Bonds6

About N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide

N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide (PubChem CID 86709319) has the molecular formula C20H21BrClN3O3S and a molecular weight of 498.83 g/mol. Its IUPAC name is N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide
PubChem CID86709319
Molecular FormulaC20H21BrClN3O3S
Molecular Weight498.83 g/mol
Exact Mass497.02
IUPAC NameN-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(CCOCC#N)c2cc(Br)ccc2Oc2cnc(Cl)cc21
InChIInChI=1S/C20H21BrClN3O3S/c1-19(2,3)29(26)25-20(6-8-27-9-7-23)14-10-13(21)4-5-16(14)28-17-12-24-18(22)11-15(17)20/h4-5,10-12,25H,6,8-9H2,1-3H3
InChIKeyPZQFOEVKVIDXMP-UHFFFAOYSA-N
XLogP4.83
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide (CID 86709319) is N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(CCOCC#N)c2cc(Br)ccc2Oc2cnc(Cl)cc21.
What is the InChIKey of N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PZQFOEVKVIDXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3S/c1-19(2,3)29(26)25-20(6-8-27-9-7-23)14-10-13(21)4-5-16(14)28-17-12-24-18(22)11-15(17)20/h4-5,10-12,25H,6,8-9H2,1-3H3.
What are the key properties of N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide?
N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 498.83 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86709319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).