N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C19H23ClN2O4S — CID 9330368

IUPACN-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)COc1ccc(Cl)c2cccnc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23ClN2O4S/c1-3-13(2)22(14-8-10-27(24,25)12-14)18(23)11-26-17-7-6-16(20)15-5-4-9-21-19(15)17/h4-7,9,13-14H,3,8,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySDDIIPMSSCHGTB-ZIAGYGMSSA-N
MW410.92 g/mol
LogP3.08
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9330368) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9330368
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC NameN-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)COc1ccc(Cl)c2cccnc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23ClN2O4S/c1-3-13(2)22(14-8-10-27(24,25)12-14)18(23)11-26-17-7-6-16(20)15-5-4-9-21-19(15)17/h4-7,9,13-14H,3,8,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySDDIIPMSSCHGTB-ZIAGYGMSSA-N
XLogP3.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8808283
2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24686312
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199641
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
CID 120516814
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 9330368) is N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)COc1ccc(Cl)c2cccnc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SDDIIPMSSCHGTB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-3-13(2)22(14-8-10-27(24,25)12-14)18(23)11-26-17-7-6-16(20)15-5-4-9-21-19(15)17/h4-7,9,13-14H,3,8,10-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 410.92 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9330368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).