[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C24H30Cl2N4O3S — CID 71581883

IUPAC[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl2N4O3S/c1-16(19-7-5-17(25)14-20(19)26)28-22-15-18(6-8-23(22)34(2,32)33)29-10-12-30(13-11-29)24(31)21-4-3-9-27-21/h5-8,14-16,21,27-28H,3-4,9-13H2,1-2H3/t16-,21-/m1/s1
InChIKeyCYLBTVHALJNYMX-IIBYNOLFSA-N
MW525.50 g/mol
LogP3.97
Rot. Bonds6

About [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 71581883) has the molecular formula C24H30Cl2N4O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID71581883
Molecular FormulaC24H30Cl2N4O3S
Molecular Weight525.50 g/mol
Exact Mass524.14
IUPAC Name[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl2N4O3S/c1-16(19-7-5-17(25)14-20(19)26)28-22-15-18(6-8-23(22)34(2,32)33)29-10-12-30(13-11-29)24(31)21-4-3-9-27-21/h5-8,14-16,21,27-28H,3-4,9-13H2,1-2H3/t16-,21-/m1/s1
InChIKeyCYLBTVHALJNYMX-IIBYNOLFSA-N
XLogP3.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444982
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 86689056
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444784
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 71581883) is [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1S(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is CYLBTVHALJNYMX-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3S/c1-16(19-7-5-17(25)14-20(19)26)28-22-15-18(6-8-23(22)34(2,32)33)29-10-12-30(13-11-29)24(31)21-4-3-9-27-21/h5-8,14-16,21,27-28H,3-4,9-13H2,1-2H3/t16-,21-/m1/s1.
What are the key properties of [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 525.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 71581883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).