1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide

C20H23ClN2O4S — CID 112806745

IUPAC1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23ClN2O4S/c1-2-10-23(17-9-11-28(26,27)14-17)20(25)16-7-8-19(24)22(13-16)12-15-5-3-4-6-18(15)21/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyHNHZXRZFJLBLIS-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.59
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide

1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide (PubChem CID 112806745) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide
PubChem CID112806745
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23ClN2O4S/c1-2-10-23(17-9-11-28(26,27)14-17)20(25)16-7-8-19(24)22(13-16)12-15-5-3-4-6-18(15)21/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyHNHZXRZFJLBLIS-UHFFFAOYSA-N
XLogP2.59
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide (CID 112806745) is 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide is CCCN(C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide?
The InChIKey is HNHZXRZFJLBLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-10-23(17-9-11-28(26,27)14-17)20(25)16-7-8-19(24)22(13-16)12-15-5-3-4-6-18(15)21/h3-8,13,17H,2,9-12,14H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide has a molecular weight of 422.93 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 112806745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).