2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide

C18H21ClN2O3S — CID 39902798

IUPAC2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21ClN2O3S/c1-12(2)10-21(13-7-8-25(23,24)11-13)18(22)15-9-17(19)20-16-6-4-3-5-14(15)16/h3-6,9,12-13H,7-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyLEHBPBGRLLBWPJ-CYBMUJFWSA-N
MW380.90 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide

2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide (PubChem CID 39902798) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
PubChem CID39902798
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21ClN2O3S/c1-12(2)10-21(13-7-8-25(23,24)11-13)18(22)15-9-17(19)20-16-6-4-3-5-14(15)16/h3-6,9,12-13H,7-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyLEHBPBGRLLBWPJ-CYBMUJFWSA-N
XLogP3.17
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
CID 167981858
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 75866800
4-chloro-N-cyclopropyl-N-(2-methylpropyl)quinoline-2-carboxamide
CID 63376080
2-chloro-N-cyclobutyl-N-methylquinoline-4-carboxamide
CID 115649170
2-chloro-N-(1-hydroxypropan-2-yl)-N-methylquinoline-4-carboxamide
CID 104551638
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 30281892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 4041440
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 51922635

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide (CID 39902798) is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide is CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The InChIKey is LEHBPBGRLLBWPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-12(2)10-21(13-7-8-25(23,24)11-13)18(22)15-9-17(19)20-16-6-4-3-5-14(15)16/h3-6,9,12-13H,7-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 39902798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).