N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

C21H21NO4S — CID 3646157

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C21H21NO4S/c1-15-18-9-5-6-10-19(18)26-20(15)21(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,17H,11-14H2,1H3
InChIKeyCFNGLJYAAVMDCZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.57
Rot. Bonds4

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 3646157) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID3646157
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C21H21NO4S/c1-15-18-9-5-6-10-19(18)26-20(15)21(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,17H,11-14H2,1H3
InChIKeyCFNGLJYAAVMDCZ-UHFFFAOYSA-N
XLogP3.57
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 3646157) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)oc2ccccc12.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is CFNGLJYAAVMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-15-18-9-5-6-10-19(18)26-20(15)21(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,17H,11-14H2,1H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3646157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).