N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide

C23H23N3O3S — CID 23217980

IUPACN-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2cccc(C)c2)c(NS(=O)(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C23H23N3O3S/c1-3-4-13-29-23-19(16-24)15-21(22(25-23)18-10-8-9-17(2)14-18)26-30(27,28)20-11-6-5-7-12-20/h5-12,14-15,26H,3-4,13H2,1-2H3
InChIKeyLJCVRBHHMNQFPO-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.91
Rot. Bonds8

About N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide

N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 23217980) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide
PubChem CID23217980
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2cccc(C)c2)c(NS(=O)(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C23H23N3O3S/c1-3-4-13-29-23-19(16-24)15-21(22(25-23)18-10-8-9-17(2)14-18)26-30(27,28)20-11-6-5-7-12-20/h5-12,14-15,26H,3-4,13H2,1-2H3
InChIKeyLJCVRBHHMNQFPO-UHFFFAOYSA-N
XLogP4.91
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-cyano-6-(cyclopropylmethoxy)-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 23217928
N-[5-cyano-6-(cyclopentylmethoxy)-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 23218040
N-[5-cyano-6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 23218003
3-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 3384228
N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide
CID 58584629
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
N-[5-cyano-2-(4-fluorophenyl)-6-(furan-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
CID 23217962
N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 43550814
(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
CID 2305762
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-butoxybenzamide
CID 55705690
N-(4-cyano-1-methylpyrazol-3-yl)-4-pentoxybenzenesulfonamide
CID 127266514
N-[2-(4-cyano-3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184518

Frequently Asked Questions

What is the IUPAC name of N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide (CID 23217980) is N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2cccc(C)c2)c(NS(=O)(=O)c2ccccc2)cc1C#N.
What is the InChIKey of N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is LJCVRBHHMNQFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-4-13-29-23-19(16-24)15-21(22(25-23)18-10-8-9-17(2)14-18)26-30(27,28)20-11-6-5-7-12-20/h5-12,14-15,26H,3-4,13H2,1-2H3.
What are the key properties of N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide?
N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-butoxy-5-cyano-2-(3-methylphenyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23217980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).