[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate

C27H25NO4S — CID 155516093

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-27(2,3)22-10-16-25(17-11-22)33(30,31)32-24-14-12-23(13-15-24)28-26(29)21-9-8-19-6-4-5-7-20(19)18-21/h4-18H,1-3H3,(H,28,29)
InChIKeyUXGVQPCQEBCKED-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.16
Rot. Bonds5

About [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 155516093) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID155516093
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-27(2,3)22-10-16-25(17-11-22)33(30,31)32-24-14-12-23(13-15-24)28-26(29)21-9-8-19-6-4-5-7-20(19)18-21/h4-18H,1-3H3,(H,28,29)
InChIKeyUXGVQPCQEBCKED-UHFFFAOYSA-N
XLogP6.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.16
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-tert-butylbenzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate (CID 155516093) is [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is UXGVQPCQEBCKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-27(2,3)22-10-16-25(17-11-22)33(30,31)32-24-14-12-23(13-15-24)28-26(29)21-9-8-19-6-4-5-7-20(19)18-21/h4-18H,1-3H3,(H,28,29).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 459.57 g/mol, XLogP of 6.16, 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-tert-butylbenzenesulfonate is sourced from PubChem (CID 155516093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).