N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide

C20H24N2O5S2 — CID 39776332

IUPACN-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-13-20(15(2)12-19(14)22-10-4-5-11-28(22,24)25)29(26,27)21-18-8-6-17(7-9-18)16(3)23/h6-9,12-13,21H,4-5,10-11H2,1-3H3
InChIKeySKLWZYNAYDEYPQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.24
Rot. Bonds5

About N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide

N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide (PubChem CID 39776332) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
PubChem CID39776332
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-13-20(15(2)12-19(14)22-10-4-5-11-28(22,24)25)29(26,27)21-18-8-6-17(7-9-18)16(3)23/h6-9,12-13,21H,4-5,10-11H2,1-3H3
InChIKeySKLWZYNAYDEYPQ-UHFFFAOYSA-N
XLogP3.24
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 39776373
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776210
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 43955540
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-4-fluorobenzenesulfonamide
CID 112505593
N-(4-acetamidophenyl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517052
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 42414553
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-methylbenzenesulfonamide
CID 112505484
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 39776073
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 39776143

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide (CID 39776332) is N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is SKLWZYNAYDEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-14-13-20(15(2)12-19(14)22-10-4-5-11-28(22,24)25)29(26,27)21-18-8-6-17(7-9-18)16(3)23/h6-9,12-13,21H,4-5,10-11H2,1-3H3.
What are the key properties of N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 39776332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).