N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide

C20H20ClIN4O3S — CID 90132052

IUPACN-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide
SMILESC[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)I)c4)cc23)C[C@@H](C)O1
InChIInChI=1S/C20H20ClIN4O3S/c1-12-10-26(11-13(2)29-12)19-5-6-23-17-4-3-14(7-16(17)19)15-8-18(20(21)24-9-15)25-30(22,27)28/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyNFZRIFPRIKVQST-CHWSQXEVSA-N
MW558.83 g/mol
LogP4.66
Rot. Bonds4

About N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide

N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide (PubChem CID 90132052) has the molecular formula C20H20ClIN4O3S and a molecular weight of 558.83 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide
PubChem CID90132052
Molecular FormulaC20H20ClIN4O3S
Molecular Weight558.83 g/mol
Exact Mass558.00
IUPAC NameN-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide
SMILESC[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)I)c4)cc23)C[C@@H](C)O1
InChIInChI=1S/C20H20ClIN4O3S/c1-12-10-26(11-13(2)29-12)19-5-6-23-17-4-3-14(7-16(17)19)15-8-18(20(21)24-9-15)25-30(22,27)28/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyNFZRIFPRIKVQST-CHWSQXEVSA-N
XLogP4.66
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide?
The IUPAC name of N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide (CID 90132052) is N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide.
What is the SMILES notation for N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide?
The canonical SMILES for N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide is C[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)I)c4)cc23)C[C@@H](C)O1.
What is the InChIKey of N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide?
The InChIKey is NFZRIFPRIKVQST-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20ClIN4O3S/c1-12-10-26(11-13(2)29-12)19-5-6-23-17-4-3-14(7-16(17)19)15-8-18(20(21)24-9-15)25-30(22,27)28/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide?
N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide has a molecular weight of 558.83 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]sulfamoyl iodide is sourced from PubChem (CID 90132052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).