4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol

C25H30N2O4S — CID 11385498

IUPAC4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol
SMILESCc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCCO)cc2)c(C)c1
InChIInChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)27-25-23(12-7-20(4)26-25)32(29,30)22-10-8-21(9-11-22)31-14-6-5-13-28/h7-12,15-16,28H,5-6,13-14H2,1-4H3,(H,26,27)
InChIKeyPTQCXCFNRRUBCU-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.04
Rot. Bonds9

About 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol

4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol (PubChem CID 11385498) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol
PubChem CID11385498
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol
SMILESCc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCCO)cc2)c(C)c1
InChIInChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)27-25-23(12-7-20(4)26-25)32(29,30)22-10-8-21(9-11-22)31-14-6-5-13-28/h7-12,15-16,28H,5-6,13-14H2,1-4H3,(H,26,27)
InChIKeyPTQCXCFNRRUBCU-UHFFFAOYSA-N
XLogP5.04
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol?
The IUPAC name of 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol (CID 11385498) is 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol is Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCCO)cc2)c(C)c1.
What is the InChIKey of 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol?
The InChIKey is PTQCXCFNRRUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)27-25-23(12-7-20(4)26-25)32(29,30)22-10-8-21(9-11-22)31-14-6-5-13-28/h7-12,15-16,28H,5-6,13-14H2,1-4H3,(H,26,27).
What are the key properties of 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol?
4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol has a molecular weight of 454.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol is sourced from PubChem (CID 11385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).