[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate

C23H24N2O7S2 — CID 142536531

IUPAC[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H24N2O7S2/c1-2-16-33(27,28)31-21-14-8-6-12-19(21)24-23(26)25-20-13-7-9-15-22(20)32-34(29,30)17-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H2,24,25,26)
InChIKeyCDAZGFPZWXIBKR-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.36
Rot. Bonds10

About [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate

[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate (PubChem CID 142536531) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
PubChem CID142536531
Molecular FormulaC23H24N2O7S2
Molecular Weight504.59 g/mol
Exact Mass504.10
IUPAC Name[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H24N2O7S2/c1-2-16-33(27,28)31-21-14-8-6-12-19(21)24-23(26)25-20-13-7-9-15-22(20)32-34(29,30)17-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H2,24,25,26)
InChIKeyCDAZGFPZWXIBKR-UHFFFAOYSA-N
XLogP4.36
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.36
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-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
CID 168860582
1,3-bis(2-butoxyphenyl)urea
CID 17170447
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542

Frequently Asked Questions

What is the IUPAC name of [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The IUPAC name of [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate (CID 142536531) is [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate.
What is the SMILES notation for [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The canonical SMILES for [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The InChIKey is CDAZGFPZWXIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-2-16-33(27,28)31-21-14-8-6-12-19(21)24-23(26)25-20-13-7-9-15-22(20)32-34(29,30)17-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H2,24,25,26).
What are the key properties of [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate has a molecular weight of 504.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate is sourced from PubChem (CID 142536531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).