N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide

C14H19ClN2O3S — CID 66481975

IUPACN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCCCCN(C(=O)c1ccncc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O3S/c1-2-3-7-17(11-5-8-21(19,20)10-11)14(18)12-4-6-16-9-13(12)15/h4,6,9,11H,2-3,5,7-8,10H2,1H3
InChIKeyOYUFNEWOHVOEHS-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.16
Rot. Bonds5

About N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide

N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide (PubChem CID 66481975) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
PubChem CID66481975
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCCCCN(C(=O)c1ccncc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O3S/c1-2-3-7-17(11-5-8-21(19,20)10-11)14(18)12-4-6-16-9-13(12)15/h4,6,9,11H,2-3,5,7-8,10H2,1H3
InChIKeyOYUFNEWOHVOEHS-UHFFFAOYSA-N
XLogP2.16
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromopropyl)-3-chloro-N-cyclobutylpyridine-4-carboxamide
CID 102872187
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
3-chloro-N-cyclopropyl-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 66482566
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
3-chloro-N-cyclohexyl-N-ethylpyridine-4-carboxamide
CID 66464797
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide (CID 66481975) is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide is CCCCN(C(=O)c1ccncc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The InChIKey is OYUFNEWOHVOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-3-7-17(11-5-8-21(19,20)10-11)14(18)12-4-6-16-9-13(12)15/h4,6,9,11H,2-3,5,7-8,10H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 66481975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).