[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate

C18H22ClN3O5S — CID 87430646

IUPAC[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(Cl)nc2ccccc2c1CC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H22ClN3O5S/c1-11(23)27-10-15(24)21-16-13(9-18(2,3)22-28(4,25)26)12-7-5-6-8-14(12)20-17(16)19/h5-8,22H,9-10H2,1-4H3,(H,21,24)
InChIKeyCPVONFCLAPGHEA-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.26
Rot. Bonds7

About [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate

[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate (PubChem CID 87430646) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate
PubChem CID87430646
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(Cl)nc2ccccc2c1CC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H22ClN3O5S/c1-11(23)27-10-15(24)21-16-13(9-18(2,3)22-28(4,25)26)12-7-5-6-8-14(12)20-17(16)19/h5-8,22H,9-10H2,1-4H3,(H,21,24)
InChIKeyCPVONFCLAPGHEA-UHFFFAOYSA-N
XLogP2.26
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate (CID 87430646) is [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1c(Cl)nc2ccccc2c1CC(C)(C)NS(C)(=O)=O.
What is the InChIKey of [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate?
The InChIKey is CPVONFCLAPGHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-11(23)27-10-15(24)21-16-13(9-18(2,3)22-28(4,25)26)12-7-5-6-8-14(12)20-17(16)19/h5-8,22H,9-10H2,1-4H3,(H,21,24).
What are the key properties of [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate?
[2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate has a molecular weight of 427.91 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-4-[2-(methanesulfonamido)-2-methylpropyl]quinolin-3-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 87430646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).