N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide

C21H20N4O2S — CID 132607261

IUPACN-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C21H20N4O2S/c1-14-10-15(2)21(16(3)11-14)28(26,27)25-19-8-9-23-20(12-19)24-18-6-4-17(13-22)5-7-18/h4-12H,1-3H3,(H2,23,24,25)
InChIKeyHNLOTCZNLAFGKO-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.42
Rot. Bonds5

About N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 132607261) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID132607261
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C21H20N4O2S/c1-14-10-15(2)21(16(3)11-14)28(26,27)25-19-8-9-23-20(12-19)24-18-6-4-17(13-22)5-7-18/h4-12H,1-3H3,(H2,23,24,25)
InChIKeyHNLOTCZNLAFGKO-UHFFFAOYSA-N
XLogP4.42
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Dapivirine
CID 214347
Rilpivirine
CID 6451164
Rilpivirine Hydrochloride
CID 11711114
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789
Rilpivirine, (Z)-
CID 5270790
4-[[4-[4-[(E)-2-cyano-1-methyl-vinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270787

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide (CID 132607261) is N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)c(C)c1.
What is the InChIKey of N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HNLOTCZNLAFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-10-15(2)21(16(3)11-14)28(26,27)25-19-8-9-23-20(12-19)24-18-6-4-17(13-22)5-7-18/h4-12H,1-3H3,(H2,23,24,25).
What are the key properties of N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanoanilino)-4-pyridinyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 132607261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).