4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide

C22H22N4O2S — CID 132607260

IUPAC4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)17-6-10-20(11-7-17)29(27,28)26-19-12-13-24-21(14-19)25-18-8-4-16(15-23)5-9-18/h4-14H,1-3H3,(H2,24,25,26)
InChIKeyLPYKGPXNAZOORZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.80
Rot. Bonds5

About 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide

4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide (PubChem CID 132607260) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide
PubChem CID132607260
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)17-6-10-20(11-7-17)29(27,28)26-19-12-13-24-21(14-19)25-18-8-4-16(15-23)5-9-18/h4-14H,1-3H3,(H2,24,25,26)
InChIKeyLPYKGPXNAZOORZ-UHFFFAOYSA-N
XLogP4.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
2-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 16267445
N-(Pyridin-2-yl) arylsulfonamide, 28
CID 12002968
N-(Pyridin-2-yl) arylsulfonamide, 27
CID 44143315
4-tert-Butyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 617324
4-methyl-N-{2-[(pyridin-2-ylamino)methyl]phenyl}benzenesulfonamide
CID 1147309
4-tert-butyl-N-pyridin-2-ylbenzenesulfonamide
CID 726556
4-methyl-N-phenyl-N-2-pyridinylbenzenesulfonamide
CID 882825
N-methyl-3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330383
(E)-1-(4-(benzylsulfonyl)benzyl)-2-cyano-3-(pyridin-4-yl)guanidine
CID 56928256
US9676721, 108 3-{[4-(benzenesulfonyl)phenyl]methyl}-2-cyano-1-(pyridin-4-yl)guanidine
CID 56928682
6-(4-Tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618646

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide (CID 132607260) is 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide?
The InChIKey is LPYKGPXNAZOORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-22(2,3)17-6-10-20(11-7-17)29(27,28)26-19-12-13-24-21(14-19)25-18-8-4-16(15-23)5-9-18/h4-14H,1-3H3,(H2,24,25,26).
What are the key properties of 4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide?
4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 4.80, 5 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-(4-cyanoanilino)-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 132607260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).