[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate

C27H24N2O7S2 — CID 142536542

IUPAC[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-2-20-15-17-24(18-16-20)37(31,32)35-22-10-8-9-21(19-22)28-27(30)29-25-13-6-7-14-26(25)36-38(33,34)23-11-4-3-5-12-23/h3-19H,2H2,1H3,(H2,28,29,30)
InChIKeyYCACOTAXGSNMRC-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.43
Rot. Bonds9

About [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate

[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate (PubChem CID 142536542) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
PubChem CID142536542
Molecular FormulaC27H24N2O7S2
Molecular Weight552.63 g/mol
Exact Mass552.10
IUPAC Name[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-2-20-15-17-24(18-16-20)37(31,32)35-22-10-8-9-21(19-22)28-27(30)29-25-13-6-7-14-26(25)36-38(33,34)23-11-4-3-5-12-23/h3-19H,2H2,1H3,(H2,28,29,30)
InChIKeyYCACOTAXGSNMRC-UHFFFAOYSA-N
XLogP5.43
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.43
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
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate?
The IUPAC name of [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate (CID 142536542) is [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate.
What is the SMILES notation for [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate?
The canonical SMILES for [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate?
The InChIKey is YCACOTAXGSNMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-2-20-15-17-24(18-16-20)37(31,32)35-22-10-8-9-21(19-22)28-27(30)29-25-13-6-7-14-26(25)36-38(33,34)23-11-4-3-5-12-23/h3-19H,2H2,1H3,(H2,28,29,30).
What are the key properties of [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate?
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate has a molecular weight of 552.63 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate is sourced from PubChem (CID 142536542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).