2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

C19H28Cl2N4O3S — CID 44586974

IUPAC2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(S(C)(=O)=O)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H28Cl2N4O3S/c1-22(15-5-6-17(20)18(21)11-15)14-19(26)25-10-9-24(29(2,27)28)13-16(25)12-23-7-3-4-8-23/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3
InChIKeyVTXBIFZQEOMVGA-UHFFFAOYSA-N
MW463.43 g/mol
LogP2.00
Rot. Bonds6

About 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 44586974) has the molecular formula C19H28Cl2N4O3S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID44586974
Molecular FormulaC19H28Cl2N4O3S
Molecular Weight463.43 g/mol
Exact Mass462.13
IUPAC Name2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(S(C)(=O)=O)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H28Cl2N4O3S/c1-22(15-5-6-17(20)18(21)11-15)14-19(26)25-10-9-24(29(2,27)28)13-16(25)12-23-7-3-4-8-23/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3
InChIKeyVTXBIFZQEOMVGA-UHFFFAOYSA-N
XLogP2.00
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 44586910
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
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-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate
CID 70863767
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 11487166

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (CID 44586974) is 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(S(C)(=O)=O)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is VTXBIFZQEOMVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O3S/c1-22(15-5-6-17(20)18(21)11-15)14-19(26)25-10-9-24(29(2,27)28)13-16(25)12-23-7-3-4-8-23/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 463.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 44586974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).