N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C18H21NO5S2 — CID 21206442

IUPACN-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CS(=O)(=O)CC2O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-13-3-7-15(8-4-13)19(17-11-25(21,22)12-18(17)20)26(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3
InChIKeyXIPKBICURHEOBP-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.66
Rot. Bonds4

About N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide

N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 21206442) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID21206442
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CS(=O)(=O)CC2O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-13-3-7-15(8-4-13)19(17-11-25(21,22)12-18(17)20)26(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3
InChIKeyXIPKBICURHEOBP-UHFFFAOYSA-N
XLogP1.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
(3R,4S)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365562
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
N-(1,1-dioxothiolan-3-yl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 3152086
N-cyclopropyl-N-[4-(methanesulfonamido)phenyl]-4-methylbenzenesulfonamide
CID 113094754
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-[4-[(4-methylphenyl)sulfonyl-(oxan-4-yl)amino]phenyl]acetamide
CID 113095248
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-N,4-dimethylbenzenesulfonamide
CID 110125865
N-(2,3-dichlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzenesulfonamide
CID 21237300
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 21206442) is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C2CS(=O)(=O)CC2O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is XIPKBICURHEOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-13-3-7-15(8-4-13)19(17-11-25(21,22)12-18(17)20)26(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3.
What are the key properties of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 21206442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).