N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine

C13H17F2NO4S — CID 63909309

IUPACN-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(OC(F)F)c(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17F2NO4S/c1-19-10-4-5-12(20-13(14)15)11(7-10)16-9-3-2-6-21(17,18)8-9/h4-5,7,9,13,16H,2-3,6,8H2,1H3
InChIKeyHFYLVCYJTZYLIZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.29
Rot. Bonds5

About N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine

N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine (PubChem CID 63909309) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
PubChem CID63909309
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC NameN-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(OC(F)F)c(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17F2NO4S/c1-19-10-4-5-12(20-13(14)15)11(7-10)16-9-3-2-6-21(17,18)8-9/h4-5,7,9,13,16H,2-3,6,8H2,1H3
InChIKeyHFYLVCYJTZYLIZ-UHFFFAOYSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-5-methoxy-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561268
1-N-[2-(difluoromethoxy)-5-methoxyphenyl]cyclobutane-1,3-diamine
CID 80559714
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658341
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
CID 63922032
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine
CID 63911658
2-(cyclopropylamino)-N-[2-(difluoromethoxy)-5-methoxyphenyl]acetamide
CID 60841268
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
5-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 133424242
2-(difluoromethoxy)-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637305

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine (CID 63909309) is N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine is COc1ccc(OC(F)F)c(NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine?
The InChIKey is HFYLVCYJTZYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-19-10-4-5-12(20-13(14)15)11(7-10)16-9-3-2-6-21(17,18)8-9/h4-5,7,9,13,16H,2-3,6,8H2,1H3.
What are the key properties of N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine?
N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine has a molecular weight of 321.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63909309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).