2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride

C24H30Cl3N3O3S — CID 18394530

IUPAC2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)cc1.Cl
InChIInChI=1S/C24H29Cl2N3O3S.ClH/c1-18-4-7-21(8-5-18)33(31,32)28-12-13-29(20(17-28)16-27-10-2-3-11-27)24(30)15-19-6-9-22(25)23(26)14-19;/h4-9,14,20H,2-3,10-13,15-17H2,1H3;1H/t20-;/m1./s1
InChIKeyYVZORCVGGKEUHS-VEIFNGETSA-N
MW546.95 g/mol
LogP4.26
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 18394530) has the molecular formula C24H30Cl3N3O3S and a molecular weight of 546.95 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID18394530
Molecular FormulaC24H30Cl3N3O3S
Molecular Weight546.95 g/mol
Exact Mass545.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)cc1.Cl
InChIInChI=1S/C24H29Cl2N3O3S.ClH/c1-18-4-7-21(8-5-18)33(31,32)28-12-13-29(20(17-28)16-27-10-2-3-11-27)24(30)15-19-6-9-22(25)23(26)14-19;/h4-9,14,20H,2-3,10-13,15-17H2,1H3;1H/t20-;/m1./s1
InChIKeyYVZORCVGGKEUHS-VEIFNGETSA-N
XLogP4.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.95
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
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
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
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
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
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride (CID 18394530) is 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)cc1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YVZORCVGGKEUHS-VEIFNGETSA-N. The full InChI is InChI=1S/C24H29Cl2N3O3S.ClH/c1-18-4-7-21(8-5-18)33(31,32)28-12-13-29(20(17-28)16-27-10-2-3-11-27)24(30)15-19-6-9-22(25)23(26)14-19;/h4-9,14,20H,2-3,10-13,15-17H2,1H3;1H/t20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 546.95 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 18394530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).