2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate

C23H25NO9S3 — CID 89155428

IUPAC2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)N(CCOS(=O)(=O)c2ccccc2)CCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO9S3/c1-31-20-12-14-21(15-13-20)34(25,26)24(16-18-32-35(27,28)22-8-4-2-5-9-22)17-19-33-36(29,30)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3
InChIKeyGUIPPTCUJIXTCV-UHFFFAOYSA-N
MW555.65 g/mol
LogP2.50
Rot. Bonds13

About 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate

2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate (PubChem CID 89155428) has the molecular formula C23H25NO9S3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
PubChem CID89155428
Molecular FormulaC23H25NO9S3
Molecular Weight555.65 g/mol
Exact Mass555.07
IUPAC Name2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)N(CCOS(=O)(=O)c2ccccc2)CCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO9S3/c1-31-20-12-14-21(15-13-20)34(25,26)24(16-18-32-35(27,28)22-8-4-2-5-9-22)17-19-33-36(29,30)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3
InChIKeyGUIPPTCUJIXTCV-UHFFFAOYSA-N
XLogP2.50
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-(4-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4793747
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N,N-dipropylbenzenesulfonamide
CID 4053954
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate?
The IUPAC name of 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate (CID 89155428) is 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate.
What is the SMILES notation for 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate?
The canonical SMILES for 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate is COc1ccc(S(=O)(=O)N(CCOS(=O)(=O)c2ccccc2)CCOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate?
The InChIKey is GUIPPTCUJIXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO9S3/c1-31-20-12-14-21(15-13-20)34(25,26)24(16-18-32-35(27,28)22-8-4-2-5-9-22)17-19-33-36(29,30)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate?
2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate has a molecular weight of 555.65 g/mol, XLogP of 2.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate is sourced from PubChem (CID 89155428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).