N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide

C25H29F2N3O4S — CID 131989940

IUPACN-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1
InChIInChI=1S/C25H29F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22-23,30-31H,1-6H3
InChIKeyGDNUZGHYPIOZJI-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.40
Rot. Bonds7

About N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide

N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide (PubChem CID 131989940) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide
PubChem CID131989940
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC NameN-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1
InChIInChI=1S/C25H29F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22-23,30-31H,1-6H3
InChIKeyGDNUZGHYPIOZJI-UHFFFAOYSA-N
XLogP5.40
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 172827750
6-tert-butyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121252343
6-tert-butyl-N-(2-methoxyphenyl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121251189
6-tert-butyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonitrile
CID 121251915
6-(2-tert-butylphenyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen
CID 167644811
N-[[6-(2-aminoethylamino)-2-pyridinyl]sulfonyl]-6-phenyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121251867
(6-amino-2-pyridinyl)-[2-[6-tert-butyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]hydrazinyl]-oxidosulfanium
CID 175070572
N-[(6-amino-2-pyridinyl)sulfonyl]-6-propan-2-yloxy-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121251198
N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(4-cyano-2,6-dimethylphenoxy)pyridine-3-carboxamide
CID 121251557
6-(3-ethoxyphenyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 162056645
6-(3-ethoxy-5-fluorophenyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 161431241
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-chlorophenyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121251275

Frequently Asked Questions

What is the IUPAC name of N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide (CID 131989940) is N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide is Cc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1.
What is the InChIKey of N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide?
The InChIKey is GDNUZGHYPIOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22-23,30-31H,1-6H3.
What are the key properties of N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide?
N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide has a molecular weight of 505.59 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-tert-butyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-hydroxymethyl]-6-(difluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 131989940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).