N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide

C14H19NO5S — CID 18107337

IUPACN-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C14H19NO5S/c1-15(10-6-7-21(17,18)9-10)14(16)12-5-4-11(19-2)8-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDQSOVEJLYXZANX-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.96
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide

N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide (PubChem CID 18107337) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
PubChem CID18107337
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C14H19NO5S/c1-15(10-6-7-21(17,18)9-10)14(16)12-5-4-11(19-2)8-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDQSOVEJLYXZANX-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
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 42925003
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134705360
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134712409
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
N-(1,1-dioxothiolan-3-yl)-3-ethoxy-N-methylnaphthalene-2-carboxamide
CID 18132097
N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide (CID 18107337) is N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide?
The InChIKey is DQSOVEJLYXZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(10-6-7-21(17,18)9-10)14(16)12-5-4-11(19-2)8-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-2,4-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)-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 18107337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).