[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

C17H20N2O7S2 — CID 142536703

IUPAC[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)CC)cc1
InChIInChI=1S/C17H20N2O7S2/c1-3-27(21,22)25-14-11-9-13(10-12-14)18-17(20)19-15-7-5-6-8-16(15)26-28(23,24)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyLISNJSNLPYRJRW-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.79
Rot. Bonds8

About [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (PubChem CID 142536703) has the molecular formula C17H20N2O7S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
PubChem CID142536703
Molecular FormulaC17H20N2O7S2
Molecular Weight428.49 g/mol
Exact Mass428.07
IUPAC Name[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)CC)cc1
InChIInChI=1S/C17H20N2O7S2/c1-3-27(21,22)25-14-11-9-13(10-12-14)18-17(20)19-15-7-5-6-8-16(15)26-28(23,24)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyLISNJSNLPYRJRW-UHFFFAOYSA-N
XLogP2.79
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.79
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-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975491
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The IUPAC name of [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (CID 142536703) is [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The canonical SMILES for [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)CC)cc1.
What is the InChIKey of [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The InChIKey is LISNJSNLPYRJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S2/c1-3-27(21,22)25-14-11-9-13(10-12-14)18-17(20)19-15-7-5-6-8-16(15)26-28(23,24)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20).
What are the key properties of [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate has a molecular weight of 428.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is sourced from PubChem (CID 142536703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).