N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide

C23H23N3O3S — CID 71654938

IUPACN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)n1
InChIInChI=1S/C23H23N3O3S/c1-15(2)18-8-10-21(11-9-18)30(27,28)26-19-6-5-7-20(13-19)29-23-22(14-24)16(3)12-17(4)25-23/h5-13,15,26H,1-4H3
InChIKeyMKFLYMXZCQWWHO-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.29
Rot. Bonds6

About N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide

N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71654938) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71654938
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)n1
InChIInChI=1S/C23H23N3O3S/c1-15(2)18-8-10-21(11-9-18)30(27,28)26-19-6-5-7-20(13-19)29-23-22(14-24)16(3)12-17(4)25-23/h5-13,15,26H,1-4H3
InChIKeyMKFLYMXZCQWWHO-UHFFFAOYSA-N
XLogP5.29
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide (CID 71654938) is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide is Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)n1.
What is the InChIKey of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is MKFLYMXZCQWWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(2)18-8-10-21(11-9-18)30(27,28)26-19-6-5-7-20(13-19)29-23-22(14-24)16(3)12-17(4)25-23/h5-13,15,26H,1-4H3.
What are the key properties of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71654938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).