2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide

C12H15ClN2O4S — CID 60742706

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(c1cccnc1Cl)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-10(2-1-4-14-11)12(17)15(5-6-16)9-3-7-20(18,19)8-9/h1-2,4,9,16H,3,5-8H2
InChIKeySYVOHNMDDCEKOR-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.36
Rot. Bonds4

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 60742706) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID60742706
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(c1cccnc1Cl)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-10(2-1-4-14-11)12(17)15(5-6-16)9-3-7-20(18,19)8-9/h1-2,4,9,16H,3,5-8H2
InChIKeySYVOHNMDDCEKOR-UHFFFAOYSA-N
XLogP0.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 103754831
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
2-chloro-N-cyclohexyl-N-ethylpyridine-3-carboxamide
CID 18069572
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-cyclohexyl-N-(2-hydroxyethyl)-2-(methylamino)pyridine-3-carboxamide
CID 62173918
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea
CID 126449705
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 60742706) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide is O=C(c1cccnc1Cl)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is SYVOHNMDDCEKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-11-10(2-1-4-14-11)12(17)15(5-6-16)9-3-7-20(18,19)8-9/h1-2,4,9,16H,3,5-8H2.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 318.78 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 60742706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).