4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

C22H20F2N2O3S — CID 59788711

IUPAC4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H20F2N2O3S/c1-22(2,3)15-6-8-16(9-7-15)30(28,29)26-18-11-10-17(23)20(24)19(18)21(27)14-5-4-12-25-13-14/h4-13,26H,1-3H3
InChIKeyCGNBINVSTGGRLK-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.69
Rot. Bonds5

About 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 59788711) has the molecular formula C22H20F2N2O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID59788711
Molecular FormulaC22H20F2N2O3S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H20F2N2O3S/c1-22(2,3)15-6-8-16(9-7-15)30(28,29)26-18-11-10-17(23)20(24)19(18)21(27)14-5-4-12-25-13-14/h4-13,26H,1-3H3
InChIKeyCGNBINVSTGGRLK-UHFFFAOYSA-N
XLogP4.69
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 59788711) is 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2cccnc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is CGNBINVSTGGRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3S/c1-22(2,3)15-6-8-16(9-7-15)30(28,29)26-18-11-10-17(23)20(24)19(18)21(27)14-5-4-12-25-13-14/h4-13,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 430.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3,4-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59788711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).