N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide

C17H18N2O4S — CID 42891240

IUPACN-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C17H18N2O4S/c20-17(19-15-7-10-24(21,22)12-15)14-1-3-16(4-2-14)23-11-13-5-8-18-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,19,20)
InChIKeyNIXVDLRITHNMHP-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.58
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide

N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide (PubChem CID 42891240) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
PubChem CID42891240
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C17H18N2O4S/c20-17(19-15-7-10-24(21,22)12-15)14-1-3-16(4-2-14)23-11-13-5-8-18-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,19,20)
InChIKeyNIXVDLRITHNMHP-UHFFFAOYSA-N
XLogP1.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide (CID 42891240) is N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(OCc2ccncc2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide?
The InChIKey is NIXVDLRITHNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-17(19-15-7-10-24(21,22)12-15)14-1-3-16(4-2-14)23-11-13-5-8-18-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide?
N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide has a molecular weight of 346.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide is sourced from PubChem (CID 42891240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).