4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide

C20H26N4O2S — CID 55729232

IUPAC4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C20H26N4O2S/c1-14-11-17(20(3,4)5)12-15(2)18(14)27(25,26)24-10-9-23-19-16(13-21)7-6-8-22-19/h6-8,11-12,24H,9-10H2,1-5H3,(H,22,23)
InChIKeyCIMPBLUJYHIDDD-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.26
Rot. Bonds6

About 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide

4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 55729232) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide
PubChem CID55729232
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C20H26N4O2S/c1-14-11-17(20(3,4)5)12-15(2)18(14)27(25,26)24-10-9-23-19-16(13-21)7-6-8-22-19/h6-8,11-12,24H,9-10H2,1-5H3,(H,22,23)
InChIKeyCIMPBLUJYHIDDD-UHFFFAOYSA-N
XLogP3.26
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzenesulfonamide
CID 51116086
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 55728944
2-[(3-cyano-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 102675423
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 55905845
2-[(2-methyl-2-methylsulfonylpropyl)amino]pyridine-3-carbonitrile
CID 79563043
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
4-tert-butyl-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973128
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
CID 51892007
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide
CID 55729345
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189
2-(3-methylsulfanylpropylamino)pyridine-3-carbonitrile
CID 63965471

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide (CID 55729232) is 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCNc1ncccc1C#N.
What is the InChIKey of 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is CIMPBLUJYHIDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14-11-17(20(3,4)5)12-15(2)18(14)27(25,26)24-10-9-23-19-16(13-21)7-6-8-22-19/h6-8,11-12,24H,9-10H2,1-5H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide?
4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 55729232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).