4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride

C17H25Cl3N4O3S — CID 22707199

IUPAC4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C17H24Cl2N4O3S.ClH/c18-15-4-3-13(9-16(15)19)10-17(24)23-8-7-22(27(20,25)26)12-14(23)11-21-5-1-2-6-21;/h3-4,9,14H,1-2,5-8,10-12H2,(H2,20,25,26);1H
InChIKeyCIMXCFSUODFJOG-UHFFFAOYSA-N
MW471.84 g/mol
LogP1.77
Rot. Bonds5

About 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride

4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride (PubChem CID 22707199) has the molecular formula C17H25Cl3N4O3S and a molecular weight of 471.84 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
PubChem CID22707199
Molecular FormulaC17H25Cl3N4O3S
Molecular Weight471.84 g/mol
Exact Mass470.07
IUPAC Name4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C17H24Cl2N4O3S.ClH/c18-15-4-3-13(9-16(15)19)10-17(24)23-8-7-22(27(20,25)26)12-14(23)11-21-5-1-2-6-21;/h3-4,9,14H,1-2,5-8,10-12H2,(H2,20,25,26);1H
InChIKeyCIMXCFSUODFJOG-UHFFFAOYSA-N
XLogP1.77
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride (CID 22707199) is 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride is Cl.NS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride?
The InChIKey is CIMXCFSUODFJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3S.ClH/c18-15-4-3-13(9-16(15)19)10-17(24)23-8-7-22(27(20,25)26)12-14(23)11-21-5-1-2-6-21;/h3-4,9,14H,1-2,5-8,10-12H2,(H2,20,25,26);1H.
What are the key properties of 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride?
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride has a molecular weight of 471.84 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 22707199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).