[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate

C24H19NO4S — CID 155559809

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-17-6-14-23(15-7-17)30(27,28)29-22-12-10-21(11-13-22)25-24(26)20-9-8-18-4-2-3-5-19(18)16-20/h2-16H,1H3,(H,25,26)
InChIKeyUCUYGYOIOKGNAC-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.17
Rot. Bonds5

About [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 155559809) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID155559809
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-17-6-14-23(15-7-17)30(27,28)29-22-12-10-21(11-13-22)25-24(26)20-9-8-18-4-2-3-5-19(18)16-20/h2-16H,1H3,(H,25,26)
InChIKeyUCUYGYOIOKGNAC-UHFFFAOYSA-N
XLogP5.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate (CID 155559809) is [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is UCUYGYOIOKGNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-17-6-14-23(15-7-17)30(27,28)29-22-12-10-21(11-13-22)25-24(26)20-9-8-18-4-2-3-5-19(18)16-20/h2-16H,1H3,(H,25,26).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 417.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155559809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).