[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate

C24H26N2O4S — CID 123576121

IUPAC[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(-c3ccccc3C)c2CC)cc1
InChIInChI=1S/C24H26N2O4S/c1-4-20-22(21-10-7-6-9-17(21)3)11-8-12-23(20)30-31(28,29)19-15-13-18(14-16-19)26-24(27)25-5-2/h6-16H,4-5H2,1-3H3,(H2,25,26,27)
InChIKeyWWOYJFNFRRDBPX-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.13
Rot. Bonds7

About [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate

[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate (PubChem CID 123576121) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate
PubChem CID123576121
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(-c3ccccc3C)c2CC)cc1
InChIInChI=1S/C24H26N2O4S/c1-4-20-22(21-10-7-6-9-17(21)3)11-8-12-23(20)30-31(28,29)19-15-13-18(14-16-19)26-24(27)25-5-2/h6-16H,4-5H2,1-3H3,(H2,25,26,27)
InChIKeyWWOYJFNFRRDBPX-UHFFFAOYSA-N
XLogP5.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
CID 60606362
4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
CID 108878284
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate
CID 66575971
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195242
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate?
The IUPAC name of [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate (CID 123576121) is [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate?
The canonical SMILES for [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate is CCNC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(-c3ccccc3C)c2CC)cc1.
What is the InChIKey of [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate?
The InChIKey is WWOYJFNFRRDBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-20-22(21-10-7-6-9-17(21)3)11-8-12-23(20)30-31(28,29)19-15-13-18(14-16-19)26-24(27)25-5-2/h6-16H,4-5H2,1-3H3,(H2,25,26,27).
What are the key properties of [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate?
[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate has a molecular weight of 438.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 123576121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).