5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide

C19H23ClN3O3S+ — CID 9092845

IUPAC5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C19H22ClN3O3S/c1-14-5-6-16(12-18(14)27(21,25)26)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3,(H2,21,25,26)/p+1
InChIKeyXIXXWPCPLINWLQ-UHFFFAOYSA-O
MW408.93 g/mol
LogP0.84
Rot. Bonds4

About 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide

5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide (PubChem CID 9092845) has the molecular formula C19H23ClN3O3S+ and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
PubChem CID9092845
Molecular FormulaC19H23ClN3O3S+
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC Name5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C19H22ClN3O3S/c1-14-5-6-16(12-18(14)27(21,25)26)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3,(H2,21,25,26)/p+1
InChIKeyXIXXWPCPLINWLQ-UHFFFAOYSA-O
XLogP0.84
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
CID 2496345
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide (CID 9092845) is 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide is Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide?
The InChIKey is XIXXWPCPLINWLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O3S/c1-14-5-6-16(12-18(14)27(21,25)26)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3,(H2,21,25,26)/p+1.
What are the key properties of 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide?
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide has a molecular weight of 408.93 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 9092845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).