2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one

C11H14N2O3S — CID 117029952

IUPAC2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one
SMILESCNc1cccc(N2C(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O3S/c1-12-9-4-2-5-10(8-9)13-11(14)6-3-7-17(13,15)16/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAVFFLCWJNPLSIV-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.18
Rot. Bonds2

About 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one

2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 117029952) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one
PubChem CID117029952
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one
SMILESCNc1cccc(N2C(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O3S/c1-12-9-4-2-5-10(8-9)13-11(14)6-3-7-17(13,15)16/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAVFFLCWJNPLSIV-UHFFFAOYSA-N
XLogP1.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 82092532
4,4-dimethyl-2-[3-(methylamino)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 117030024
2-[4-(aminomethyl)phenyl]-1,1-dioxothiazinan-3-one
CID 117029956
N-[(1-hydroxycyclopentyl)methyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110306432
N-cyclohexyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20898578
N-(3,5-dichlorophenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007403
N-[(1S)-1-phenylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 26833741
2-(2,6-diethylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82092277
2-chloro-N-phenyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996957
N-(2-bromophenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997199
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-(3-chloro-2-methylphenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997161

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one (CID 117029952) is 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one is CNc1cccc(N2C(=O)CCCS2(=O)=O)c1.
What is the InChIKey of 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is AVFFLCWJNPLSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-12-9-4-2-5-10(8-9)13-11(14)6-3-7-17(13,15)16/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one?
2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 117029952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).