4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide

C13H20N2O5S2 — CID 7517083

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S2/c1-20-10-8-14-22(18,19)13-6-4-12(5-7-13)15-9-2-3-11-21(15,16)17/h4-7,14H,2-3,8-11H2,1H3
InChIKeyQVYRLGCUMBYLBJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.54
Rot. Bonds6

About 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 7517083) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID7517083
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S2/c1-20-10-8-14-22(18,19)13-6-4-12(5-7-13)15-9-2-3-11-21(15,16)17/h4-7,14H,2-3,8-11H2,1H3
InChIKeyQVYRLGCUMBYLBJ-UHFFFAOYSA-N
XLogP0.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-dioxothiazinan-2-yl)-2-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 39776407
4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 97417542
4-(1,1-dioxothiazinan-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 7517145
4-(1,1-dioxothiazinan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 50797591
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
4-(1,1-dioxothiazinan-2-yl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 71796586
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 7517163
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7517162
4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 7517119
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 20962762
4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105851
4-(1,1-dioxothiazinan-2-yl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 20962759

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide (CID 7517083) is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is QVYRLGCUMBYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-20-10-8-14-22(18,19)13-6-4-12(5-7-13)15-9-2-3-11-21(15,16)17/h4-7,14H,2-3,8-11H2,1H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 348.45 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 7517083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).