3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one

C21H22ClN3O4S — CID 110656832

IUPAC3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c22-17-5-3-4-16(14-17)19-20(26)23-10-13-25(19)21(27)15-6-8-18(9-7-15)30(28,29)24-11-1-2-12-24/h3-9,14,19H,1-2,10-13H2,(H,23,26)
InChIKeyBQRJDJWQOXPNEK-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one

3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one (PubChem CID 110656832) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one
PubChem CID110656832
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c22-17-5-3-4-16(14-17)19-20(26)23-10-13-25(19)21(27)15-6-8-18(9-7-15)30(28,29)24-11-1-2-12-24/h3-9,14,19H,1-2,10-13H2,(H,23,26)
InChIKeyBQRJDJWQOXPNEK-UHFFFAOYSA-N
XLogP2.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-2-one
CID 110657373
4-[2-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 110656831
3-(3-chlorophenyl)-4-(3,5-dimethoxybenzoyl)piperazin-2-one
CID 110656807
N,N-dimethyl-4-[2-(3-methylphenyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
CID 110657549
methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 110656859
4-(4-bromophenyl)sulfonyl-3-(3-chlorophenyl)piperazin-2-one
CID 110656893
3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one
CID 166346424
3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)piperazin-2-one
CID 110656867
3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
CID 110656884
3-(3-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazin-2-one
CID 110656819
3-(3-chlorophenyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-2-one
CID 110656947
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one?
The IUPAC name of 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one (CID 110656832) is 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one is O=C1NCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one?
The InChIKey is BQRJDJWQOXPNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c22-17-5-3-4-16(14-17)19-20(26)23-10-13-25(19)21(27)15-6-8-18(9-7-15)30(28,29)24-11-1-2-12-24/h3-9,14,19H,1-2,10-13H2,(H,23,26).
What are the key properties of 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one?
3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one has a molecular weight of 447.94 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one is sourced from PubChem (CID 110656832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).