2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

C24H30Cl2N4O3S — CID 52916644

IUPAC2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H30Cl2N4O3S/c25-21-7-6-20(23(26)14-21)16-28-10-12-29(13-11-28)24(31)15-27-22-8-9-30(17-22)34(32,33)18-19-4-2-1-3-5-19/h1-7,14,22,27H,8-13,15-18H2/t22-/m0/s1
InChIKeyJPEWYODSLJSQNJ-QFIPXVFZSA-N
MW525.50 g/mol
LogP2.83
Rot. Bonds8

About 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 52916644) has the molecular formula C24H30Cl2N4O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID52916644
Molecular FormulaC24H30Cl2N4O3S
Molecular Weight525.50 g/mol
Exact Mass524.14
IUPAC Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H30Cl2N4O3S/c25-21-7-6-20(23(26)14-21)16-28-10-12-29(13-11-28)24(31)15-27-22-8-9-30(17-22)34(32,33)18-19-4-2-1-3-5-19/h1-7,14,22,27H,8-13,15-18H2/t22-/m0/s1
InChIKeyJPEWYODSLJSQNJ-QFIPXVFZSA-N
XLogP2.83
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (CID 52916644) is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JPEWYODSLJSQNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3S/c25-21-7-6-20(23(26)14-21)16-28-10-12-29(13-11-28)24(31)15-27-22-8-9-30(17-22)34(32,33)18-19-4-2-1-3-5-19/h1-7,14,22,27H,8-13,15-18H2/t22-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 525.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).