[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate

C20H25NO7S2 — CID 6431702

IUPAC[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
SMILESCC(=O)OCC(C)(COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO7S2/c1-15-5-9-18(10-6-15)29(23,24)21-20(4,13-27-17(3)22)14-28-30(25,26)19-11-7-16(2)8-12-19/h5-12,21H,13-14H2,1-4H3
InChIKeyIFERCIXUYCPJIU-UHFFFAOYSA-N
MW455.55 g/mol
LogP2.31
Rot. Bonds9

About [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate

[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate (PubChem CID 6431702) has the molecular formula C20H25NO7S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate.

Molecular Properties

Compound Name[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
PubChem CID6431702
Molecular FormulaC20H25NO7S2
Molecular Weight455.55 g/mol
Exact Mass455.11
IUPAC Name[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
SMILESCC(=O)OCC(C)(COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO7S2/c1-15-5-9-18(10-6-15)29(23,24)21-20(4,13-27-17(3)22)14-28-30(25,26)19-11-7-16(2)8-12-19/h5-12,21H,13-14H2,1-4H3
InChIKeyIFERCIXUYCPJIU-UHFFFAOYSA-N
XLogP2.31
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate
CID 23670992
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
CID 118472528
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The IUPAC name of [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate (CID 6431702) is [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate.
What is the SMILES notation for [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The canonical SMILES for [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate is CC(=O)OCC(C)(COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The InChIKey is IFERCIXUYCPJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7S2/c1-15-5-9-18(10-6-15)29(23,24)21-20(4,13-27-17(3)22)14-28-30(25,26)19-11-7-16(2)8-12-19/h5-12,21H,13-14H2,1-4H3.
What are the key properties of [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate has a molecular weight of 455.55 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate is sourced from PubChem (CID 6431702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).