4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide

C24H33NO5S2 — CID 55366851

IUPAC4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
SMILESCOc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C24H33NO5S2/c1-17-13-20(24(3,4)5)14-18(2)23(17)32(28,29)25(21-11-12-31(26,27)16-21)15-19-7-9-22(30-6)10-8-19/h7-10,13-14,21H,11-12,15-16H2,1-6H3
InChIKeyXRFGXCDJTIAKEM-UHFFFAOYSA-N
MW479.66 g/mol
LogP3.99
Rot. Bonds6

About 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide

4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 55366851) has the molecular formula C24H33NO5S2 and a molecular weight of 479.66 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
PubChem CID55366851
Molecular FormulaC24H33NO5S2
Molecular Weight479.66 g/mol
Exact Mass479.18
IUPAC Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
SMILESCOc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C24H33NO5S2/c1-17-13-20(24(3,4)5)14-18(2)23(17)32(28,29)25(21-11-12-31(26,27)16-21)15-19-7-9-22(30-6)10-8-19/h7-10,13-14,21H,11-12,15-16H2,1-6H3
InChIKeyXRFGXCDJTIAKEM-UHFFFAOYSA-N
XLogP3.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide with MolForge

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46300359
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 46300366
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
3,5-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 27664683

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide (CID 55366851) is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide is COc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is XRFGXCDJTIAKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S2/c1-17-13-20(24(3,4)5)14-18(2)23(17)32(28,29)25(21-11-12-31(26,27)16-21)15-19-7-9-22(30-6)10-8-19/h7-10,13-14,21H,11-12,15-16H2,1-6H3.
What are the key properties of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide?
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 479.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 55366851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).