4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile

C21H22N4O2S — CID 70998776

IUPAC4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C[C@@H](C)N(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc1C#N
InChIInChI=1S/C21H22N4O2S/c1-15-10-20(7-6-19(15)12-23)24-13-17(3)25(14-16(24)2)28(26,27)21-8-4-18(11-22)5-9-21/h4-10,16-17H,13-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyIRQYAVRXFAMSOT-DLBZAZTESA-N
MW394.50 g/mol
LogP3.03
Rot. Bonds3

About 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile

4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile (PubChem CID 70998776) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile
PubChem CID70998776
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C[C@@H](C)N(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc1C#N
InChIInChI=1S/C21H22N4O2S/c1-15-10-20(7-6-19(15)12-23)24-13-17(3)25(14-16(24)2)28(26,27)21-8-4-18(11-22)5-9-21/h4-10,16-17H,13-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyIRQYAVRXFAMSOT-DLBZAZTESA-N
XLogP3.03
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 106833027
4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
CID 115644097
4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 58925887
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile (CID 70998776) is 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C[C@@H](C)N(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc1C#N.
What is the InChIKey of 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile?
The InChIKey is IRQYAVRXFAMSOT-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-10-20(7-6-19(15)12-23)24-13-17(3)25(14-16(24)2)28(26,27)21-8-4-18(11-22)5-9-21/h4-10,16-17H,13-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile?
4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile has a molecular weight of 394.50 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 70998776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).