3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide

C17H18ClN3O3S — CID 113013695

IUPAC3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
SMILESCN(c1ccc(NC(=O)c2cccc(Cl)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-21(15-7-8-25(23,24)11-15)16-6-5-14(10-19-16)20-17(22)12-3-2-4-13(18)9-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,20,22)
InChIKeyVCNCQFIHDZVPEV-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.61
Rot. Bonds4

About 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide

3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide (PubChem CID 113013695) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
PubChem CID113013695
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
SMILESCN(c1ccc(NC(=O)c2cccc(Cl)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-21(15-7-8-25(23,24)11-15)16-6-5-14(10-19-16)20-17(22)12-3-2-4-13(18)9-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,20,22)
InChIKeyVCNCQFIHDZVPEV-UHFFFAOYSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113013684
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
CID 113013675
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109159423
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]cyclopropanecarboxamide
CID 113013665
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109159447
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]propanamide
CID 113013662
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113013706
1-cyclohexyl-3-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]urea
CID 113013709
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113014143
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]pentanamide
CID 113013666

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide (CID 113013695) is 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide is CN(c1ccc(NC(=O)c2cccc(Cl)c2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide?
The InChIKey is VCNCQFIHDZVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-21(15-7-8-25(23,24)11-15)16-6-5-14(10-19-16)20-17(22)12-3-2-4-13(18)9-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,20,22).
What are the key properties of 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide?
3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide has a molecular weight of 379.87 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide is sourced from PubChem (CID 113013695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).