5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile

C23H21ClN4O3S — CID 171686389

IUPAC5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIInChI=1S/C23H21ClN4O3S/c1-17-19(24)8-5-9-21(17)32(29,30)28-14-12-27(13-15-28)23-20(16-25)26-22(31-23)11-10-18-6-3-2-4-7-18/h2-11H,12-15H2,1H3/b11-10+
InChIKeyNDQPYJOPNZBNQP-ZHACJKMWSA-N
MW468.97 g/mol
LogP4.19
Rot. Bonds5

About 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 171686389) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID171686389
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIInChI=1S/C23H21ClN4O3S/c1-17-19(24)8-5-9-21(17)32(29,30)28-14-12-27(13-15-28)23-20(16-25)26-22(31-23)11-10-18-6-3-2-4-7-18/h2-11H,12-15H2,1H3/b11-10+
InChIKeyNDQPYJOPNZBNQP-ZHACJKMWSA-N
XLogP4.19
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 171336540
2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336725
2-[2-(2-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336647
5-morpholin-4-yl-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 2963497
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647183
5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647251
5-(4-methylpiperidin-1-yl)-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 18822627
5-(3,5-dimethylpiperidin-1-yl)-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 2963495
5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 171336624
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647185
2-[(E)-2-(2-chlorophenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647362
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile (CID 171686389) is 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile is Cc1c(Cl)cccc1S(=O)(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1.
What is the InChIKey of 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is NDQPYJOPNZBNQP-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-17-19(24)8-5-9-21(17)32(29,30)28-14-12-27(13-15-28)23-20(16-25)26-22(31-23)11-10-18-6-3-2-4-7-18/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 468.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171686389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).