N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide

C21H19NO5S — CID 4900794

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO5S/c23-18-12-20(27-19-9-5-4-8-17(18)19)21(24)22(13-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,12,16H,10-11,13-14H2
InChIKeyXZLCDKKXRPUILZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.62
Rot. Bonds4

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide (PubChem CID 4900794) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide
PubChem CID4900794
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO5S/c23-18-12-20(27-19-9-5-4-8-17(18)19)21(24)22(13-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,12,16H,10-11,13-14H2
InChIKeyXZLCDKKXRPUILZ-UHFFFAOYSA-N
XLogP2.62
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-4-oxochromene-2-carboxamide
CID 9508162
N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 662928
N-(1,1-dioxidotetrahydrothien-3-yl)-N-(2-furylmethyl)-2-methoxybenzamide
CID 664384
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-2-propoxybenzamide
CID 665645
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-(furan-2-ylmethyl)benzamide
CID 665764
N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-oxo-2H-chromene-3-carboxamide
CID 2946073
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 2990516
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2998171
N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-propoxybenzamide
CID 3543025
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-propoxybenzamide
CID 3639548
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 3646157
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-(pentyloxy)benzamide
CID 4352125

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide (CID 4900794) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide is O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide?
The InChIKey is XZLCDKKXRPUILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-18-12-20(27-19-9-5-4-8-17(18)19)21(24)22(13-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,12,16H,10-11,13-14H2.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).