[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate

C23H18N2O5S — CID 172730685

IUPAC[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
SMILESO=C(NOc1ccccc1)Nc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H18N2O5S/c26-23(25-29-20-8-2-1-3-9-20)24-19-11-13-21(14-12-19)30-31(27,28)22-15-10-17-6-4-5-7-18(17)16-22/h1-16H,(H2,24,25,26)
InChIKeyHTEQSJMIYOBUCM-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.72
Rot. Bonds6

About [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate

[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate (PubChem CID 172730685) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
PubChem CID172730685
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
SMILESO=C(NOc1ccccc1)Nc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H18N2O5S/c26-23(25-29-20-8-2-1-3-9-20)24-19-11-13-21(14-12-19)30-31(27,28)22-15-10-17-6-4-5-7-18(17)16-22/h1-16H,(H2,24,25,26)
InChIKeyHTEQSJMIYOBUCM-UHFFFAOYSA-N
XLogP4.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195242
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate
CID 168860688
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505

Frequently Asked Questions

What is the IUPAC name of [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate?
The IUPAC name of [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate (CID 172730685) is [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate is O=C(NOc1ccccc1)Nc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate?
The InChIKey is HTEQSJMIYOBUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-23(25-29-20-8-2-1-3-9-20)24-19-11-13-21(14-12-19)30-31(27,28)22-15-10-17-6-4-5-7-18(17)16-22/h1-16H,(H2,24,25,26).
What are the key properties of [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate?
[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate has a molecular weight of 434.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 172730685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).