N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide

C14H19NO5S — CID 16822492

IUPACN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19NO5S/c1-15(11-4-5-21(17,18)9-11)14(16)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyTYAZVUGRKXIKQC-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.96
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide

N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide (PubChem CID 16822492) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
PubChem CID16822492
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19NO5S/c1-15(11-4-5-21(17,18)9-11)14(16)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyTYAZVUGRKXIKQC-UHFFFAOYSA-N
XLogP0.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-cyclopentyl-3,5-dimethoxy-N-methylbenzamide
CID 28566540
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102704

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide (CID 16822492) is N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide is COc1cc(OC)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide?
The InChIKey is TYAZVUGRKXIKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(11-4-5-21(17,18)9-11)14(16)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 16822492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).