2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C19H18ClN3O4S — CID 26898924

IUPAC2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C19H18ClN3O4S/c1-27-17-7-6-15(20)12-16(17)19(24)22-8-10-23(11-9-22)28(25,26)18-5-3-2-4-14(18)13-21/h2-7,12H,8-11H2,1H3
InChIKeyPAWZBDVKAWLHBC-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.37
Rot. Bonds4

About 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26898924) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26898924
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C19H18ClN3O4S/c1-27-17-7-6-15(20)12-16(17)19(24)22-8-10-23(11-9-22)28(25,26)18-5-3-2-4-14(18)13-21/h2-7,12H,8-11H2,1H3
InChIKeyPAWZBDVKAWLHBC-UHFFFAOYSA-N
XLogP2.37
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34093530
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26898924) is 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile is COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PAWZBDVKAWLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-27-17-7-6-15(20)12-16(17)19(24)22-8-10-23(11-9-22)28(25,26)18-5-3-2-4-14(18)13-21/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 419.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).