2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide

C18H20ClN3O3S — CID 113029205

IUPAC2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide
SMILESCCN(c1ccc(NC(=O)c2ccccc2Cl)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c1-2-22(14-9-10-26(24,25)12-14)13-7-8-17(20-11-13)21-18(23)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,21,23)
InChIKeyIBRXPCCYAJGPQS-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.00
Rot. Bonds5

About 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide

2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide (PubChem CID 113029205) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide
PubChem CID113029205
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide
SMILESCCN(c1ccc(NC(=O)c2ccccc2Cl)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c1-2-22(14-9-10-26(24,25)12-14)13-7-8-17(20-11-13)21-18(23)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,21,23)
InChIKeyIBRXPCCYAJGPQS-UHFFFAOYSA-N
XLogP3.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]urea
CID 113029223
N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]-3-methoxybenzamide
CID 113029197
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]-2-fluorobenzamide
CID 112984282
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109194030
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-2-methoxybenzamide
CID 113014130
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
N-(2,6-difluorophenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215827
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazin-3-yl]thiophene-2-carboxamide
CID 113043476
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109215799
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109215813
N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide (CID 113029205) is 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide is CCN(c1ccc(NC(=O)c2ccccc2Cl)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide?
The InChIKey is IBRXPCCYAJGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-2-22(14-9-10-26(24,25)12-14)13-7-8-17(20-11-13)21-18(23)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,21,23).
What are the key properties of 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide?
2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide has a molecular weight of 393.90 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide is sourced from PubChem (CID 113029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).