[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate

C27H25NO7S3 — CID 102414473

IUPAC[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25NO7S3/c1-21-13-19-27(20-14-21)38(33,34)35-24-17-15-23(16-18-24)22(2)28(36(29,30)25-9-5-3-6-10-25)37(31,32)26-11-7-4-8-12-26/h3-20,22H,1-2H3
InChIKeyJOHCHQOEPWRNTJ-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.90
Rot. Bonds9

About [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate

[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 102414473) has the molecular formula C27H25NO7S3 and a molecular weight of 571.70 g/mol. Its IUPAC name is [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID102414473
Molecular FormulaC27H25NO7S3
Molecular Weight571.70 g/mol
Exact Mass571.08
IUPAC Name[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25NO7S3/c1-21-13-19-27(20-14-21)38(33,34)35-24-17-15-23(16-18-24)22(2)28(36(29,30)25-9-5-3-6-10-25)37(31,32)26-11-7-4-8-12-26/h3-20,22H,1-2H3
InChIKeyJOHCHQOEPWRNTJ-UHFFFAOYSA-N
XLogP4.90
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
CID 172832432
CID 172832432
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
CID 87297324

Frequently Asked Questions

What is the IUPAC name of [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate (CID 102414473) is [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C)N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JOHCHQOEPWRNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S3/c1-21-13-19-27(20-14-21)38(33,34)35-24-17-15-23(16-18-24)22(2)28(36(29,30)25-9-5-3-6-10-25)37(31,32)26-11-7-4-8-12-26/h3-20,22H,1-2H3.
What are the key properties of [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate?
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 571.70 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102414473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).