[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate

C26H29NO4S — CID 58255272

IUPAC[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H](C)CC(=O)Cc3ccc(C(C)C)cc3)nc2)cc1
InChIInChI=1S/C26H29NO4S/c1-18(2)22-9-7-21(8-10-22)16-23(28)15-20(4)26-14-11-24(17-27-26)31-32(29,30)25-12-5-19(3)6-13-25/h5-14,17-18,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyVTLGUHNURVJQIQ-FQEVSTJZSA-N
MW451.59 g/mol
LogP5.59
Rot. Bonds9

About [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate

[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 58255272) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate
PubChem CID58255272
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H](C)CC(=O)Cc3ccc(C(C)C)cc3)nc2)cc1
InChIInChI=1S/C26H29NO4S/c1-18(2)22-9-7-21(8-10-22)16-23(28)15-20(4)26-14-11-24(17-27-26)31-32(29,30)25-12-5-19(3)6-13-25/h5-14,17-18,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyVTLGUHNURVJQIQ-FQEVSTJZSA-N
XLogP5.59
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate (CID 58255272) is [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([C@@H](C)CC(=O)Cc3ccc(C(C)C)cc3)nc2)cc1.
What is the InChIKey of [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is VTLGUHNURVJQIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-18(2)22-9-7-21(8-10-22)16-23(28)15-20(4)26-14-11-24(17-27-26)31-32(29,30)25-12-5-19(3)6-13-25/h5-14,17-18,20H,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate?
[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 451.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58255272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).