[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate

C27H24N2O7S2 — CID 174187595

IUPAC[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O7S2/c1-19-16-17-20(2)26(18-19)38(33,34)36-25-15-9-7-13-23(25)29-27(30)28-22-12-6-8-14-24(22)35-37(31,32)21-10-4-3-5-11-21/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyAGUYTQJQKZADIO-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.48
Rot. Bonds8

About [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate

[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 174187595) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID174187595
Molecular FormulaC27H24N2O7S2
Molecular Weight552.63 g/mol
Exact Mass552.10
IUPAC Name[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O7S2/c1-19-16-17-20(2)26(18-19)38(33,34)36-25-15-9-7-13-23(25)29-27(30)28-22-12-6-8-14-24(22)35-37(31,32)21-10-4-3-5-11-21/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyAGUYTQJQKZADIO-UHFFFAOYSA-N
XLogP5.48
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.48
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
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate (CID 174187595) is [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is AGUYTQJQKZADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-19-16-17-20(2)26(18-19)38(33,34)36-25-15-9-7-13-23(25)29-27(30)28-22-12-6-8-14-24(22)35-37(31,32)21-10-4-3-5-11-21/h3-18H,1-2H3,(H2,28,29,30).
What are the key properties of [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 552.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 174187595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).