2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate

C25H29NO8S3 — CID 141138384

IUPAC2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCOS(=O)(=O)Cc2ccccc2)CCOS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H29NO8S3/c1-22-12-14-25(15-13-22)37(31,32)26(16-18-33-35(27,28)20-23-8-4-2-5-9-23)17-19-34-36(29,30)21-24-10-6-3-7-11-24/h2-15H,16-21H2,1H3
InChIKeyDTARFEOCTBNASB-UHFFFAOYSA-N
MW567.71 g/mol
LogP3.08
Rot. Bonds14

About 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate

2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate (PubChem CID 141138384) has the molecular formula C25H29NO8S3 and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate.

Molecular Properties

Compound Name2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
PubChem CID141138384
Molecular FormulaC25H29NO8S3
Molecular Weight567.71 g/mol
Exact Mass567.11
IUPAC Name2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCOS(=O)(=O)Cc2ccccc2)CCOS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H29NO8S3/c1-22-12-14-25(15-13-22)37(31,32)26(16-18-33-35(27,28)20-23-8-4-2-5-9-23)17-19-34-36(29,30)21-24-10-6-3-7-11-24/h2-15H,16-21H2,1H3
InChIKeyDTARFEOCTBNASB-UHFFFAOYSA-N
XLogP3.08
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
CID 59872860
3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
CID 23242814
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
CID 89155428
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
CID 134877201
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide
CID 10532319

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate?
The IUPAC name of 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate (CID 141138384) is 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate.
What is the SMILES notation for 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate?
The canonical SMILES for 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate is Cc1ccc(S(=O)(=O)N(CCOS(=O)(=O)Cc2ccccc2)CCOS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate?
The InChIKey is DTARFEOCTBNASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO8S3/c1-22-12-14-25(15-13-22)37(31,32)26(16-18-33-35(27,28)20-23-8-4-2-5-9-23)17-19-34-36(29,30)21-24-10-6-3-7-11-24/h2-15H,16-21H2,1H3.
What are the key properties of 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate?
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate has a molecular weight of 567.71 g/mol, XLogP of 3.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate is sourced from PubChem (CID 141138384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).