4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide

C18H23N3O6S3 — CID 39776373

IUPAC4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H23N3O6S3/c1-13-12-18(14(2)11-17(13)21-9-3-4-10-28(21,22)23)30(26,27)20-15-5-7-16(8-6-15)29(19,24)25/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H2,19,24,25)
InChIKeySGNBNQWGGPSIGB-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.68
Rot. Bonds5

About 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide (PubChem CID 39776373) has the molecular formula C18H23N3O6S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
PubChem CID39776373
Molecular FormulaC18H23N3O6S3
Molecular Weight473.60 g/mol
Exact Mass473.07
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H23N3O6S3/c1-13-12-18(14(2)11-17(13)21-9-3-4-10-28(21,22)23)30(26,27)20-15-5-7-16(8-6-15)29(19,24)25/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H2,19,24,25)
InChIKeySGNBNQWGGPSIGB-UHFFFAOYSA-N
XLogP1.68
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 39776143
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776332
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-4-fluorobenzenesulfonamide
CID 112505593
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776210
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-methylbenzenesulfonamide
CID 112505484
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112505838
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 43955540
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 39776073
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-4-methylbenzenesulfonamide
CID 112505931
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide (CID 39776373) is 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The InChIKey is SGNBNQWGGPSIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S3/c1-13-12-18(14(2)11-17(13)21-9-3-4-10-28(21,22)23)30(26,27)20-15-5-7-16(8-6-15)29(19,24)25/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H2,19,24,25).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide is sourced from PubChem (CID 39776373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).