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

C17H20N2O4S3 — CID 7517119

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C17H20N2O4S3/c1-24-17-7-3-2-6-16(17)18-26(22,23)15-10-8-14(9-11-15)19-12-4-5-13-25(19,20)21/h2-3,6-11,18H,4-5,12-13H2,1H3
InChIKeyDBIBVDLVDKLCHA-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.14
Rot. Bonds5

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

4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide (PubChem CID 7517119) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
PubChem CID7517119
Molecular FormulaC17H20N2O4S3
Molecular Weight412.56 g/mol
Exact Mass412.06
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C17H20N2O4S3/c1-24-17-7-3-2-6-16(17)18-26(22,23)15-10-8-14(9-11-15)19-12-4-5-13-25(19,20)21/h2-3,6-11,18H,4-5,12-13H2,1H3
InChIKeyDBIBVDLVDKLCHA-UHFFFAOYSA-N
XLogP3.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-N-phenylbenzenesulfonamide
CID 7517150
4-(1,1-dioxothiazinan-2-yl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 20962759
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
4-(1,1-dioxothiazinan-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 7517145
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-fluorobenzenesulfonamide
CID 7483062
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzenesulfonamide
CID 112505889
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7517162
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 7517163
3-chloro-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]benzenesulfonamide
CID 7584632
4-(2-methylpropyl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 17388107
4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105851

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide (CID 7517119) is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide is CSc1ccccc1NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide?
The InChIKey is DBIBVDLVDKLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S3/c1-24-17-7-3-2-6-16(17)18-26(22,23)15-10-8-14(9-11-15)19-12-4-5-13-25(19,20)21/h2-3,6-11,18H,4-5,12-13H2,1H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 3.14, 5 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-methylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 7517119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).