2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline

C24H30Cl3N3O2S — CID 126578469

IUPAC2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
SMILESCC(Nc1cc(C2CCN(C3CCN(S(C)(=O)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl3N3O2S/c1-16(21-5-4-19(25)14-23(21)27)28-24-13-18(3-6-22(24)26)17-7-10-29(11-8-17)20-9-12-30(15-20)33(2,31)32/h3-6,13-14,16-17,20,28H,7-12,15H2,1-2H3
InChIKeyGOWHEMARDAMLBH-UHFFFAOYSA-N
MW530.95 g/mol
LogP6.03
Rot. Bonds6

About 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline

2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline (PubChem CID 126578469) has the molecular formula C24H30Cl3N3O2S and a molecular weight of 530.95 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
PubChem CID126578469
Molecular FormulaC24H30Cl3N3O2S
Molecular Weight530.95 g/mol
Exact Mass529.11
IUPAC Name2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
SMILESCC(Nc1cc(C2CCN(C3CCN(S(C)(=O)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl3N3O2S/c1-16(21-5-4-19(25)14-23(21)27)28-24-13-18(3-6-22(24)26)17-7-10-29(11-8-17)20-9-12-30(15-20)33(2,31)32/h3-6,13-14,16-17,20,28H,7-12,15H2,1-2H3
InChIKeyGOWHEMARDAMLBH-UHFFFAOYSA-N
XLogP6.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.95
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[1-[(3S)-piperidin-3-yl]piperidin-4-yl]aniline
CID 86689044
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
CID 71582553
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
2-[(3S)-3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
CID 71582622
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline?
The IUPAC name of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline (CID 126578469) is 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline?
The canonical SMILES for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline is CC(Nc1cc(C2CCN(C3CCN(S(C)(=O)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline?
The InChIKey is GOWHEMARDAMLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O2S/c1-16(21-5-4-19(25)14-23(21)27)28-24-13-18(3-6-22(24)26)17-7-10-29(11-8-17)20-9-12-30(15-20)33(2,31)32/h3-6,13-14,16-17,20,28H,7-12,15H2,1-2H3.
What are the key properties of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline?
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline has a molecular weight of 530.95 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline is sourced from PubChem (CID 126578469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).