[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate

C24H26N2O7S2 — CID 142536666

IUPAC[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCCCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26N2O7S2/c1-3-4-17-34(28,29)32-22-11-7-5-9-20(22)25-24(27)26-21-10-6-8-12-23(21)33-35(30,31)19-15-13-18(2)14-16-19/h5-16H,3-4,17H2,1-2H3,(H2,25,26,27)
InChIKeyJCFHOJWZWUGIFI-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.92
Rot. Bonds10

About [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate

[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 142536666) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID142536666
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Name[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCCCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26N2O7S2/c1-3-4-17-34(28,29)32-22-11-7-5-9-20(22)25-24(27)26-21-10-6-8-12-23(21)33-35(30,31)19-15-13-18(2)14-16-19/h5-16H,3-4,17H2,1-2H3,(H2,25,26,27)
InChIKeyJCFHOJWZWUGIFI-UHFFFAOYSA-N
XLogP4.92
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
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-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
1,3-bis(2-butoxyphenyl)urea
CID 17170447
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703

Frequently Asked Questions

What is the IUPAC name of [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate (CID 142536666) is [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate is CCCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JCFHOJWZWUGIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-3-4-17-34(28,29)32-22-11-7-5-9-20(22)25-24(27)26-21-10-6-8-12-23(21)33-35(30,31)19-15-13-18(2)14-16-19/h5-16H,3-4,17H2,1-2H3,(H2,25,26,27).
What are the key properties of [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 518.61 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142536666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).