[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate

C25H29NO8S3 — CID 10840905

IUPAC[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3/i16D2,17D2,18D2,19D2
InChIKeyVJDZYMIEDBLSDT-JEPDINIXSA-N
MW575.76 g/mol
LogP3.41
Rot. Bonds12

About [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate

[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate (PubChem CID 10840905) has the molecular formula C25H29NO8S3 and a molecular weight of 575.76 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
PubChem CID10840905
Molecular FormulaC25H29NO8S3
Molecular Weight575.76 g/mol
Exact Mass575.16
IUPAC Name[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3/i16D2,17D2,18D2,19D2
InChIKeyVJDZYMIEDBLSDT-JEPDINIXSA-N
XLogP3.41
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxyethyl)disulfanyl]ethanol;[1,1-dideuterio-2-[[2,2-dideuterio-2-(4-methylphenyl)sulfonyloxyethyl]disulfanyl]ethyl] 4-methylbenzenesulfonate
CID 165092536
1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
CID 167570210
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate (CID 10840905) is [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate is [2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate?
The InChIKey is VJDZYMIEDBLSDT-JEPDINIXSA-N. The full InChI is InChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3/i16D2,17D2,18D2,19D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate?
[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate has a molecular weight of 575.76 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10840905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).