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

C24H31ClN4O3S — CID 52916533

IUPAC2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H31ClN4O3S/c25-22-8-4-7-21(15-22)17-27-11-13-28(14-12-27)24(30)16-26-23-9-10-29(18-23)33(31,32)19-20-5-2-1-3-6-20/h1-8,15,23,26H,9-14,16-19H2/t23-/m0/s1
InChIKeyKOVDNXVVHGAVNL-QHCPKHFHSA-N
MW491.06 g/mol
LogP2.18
Rot. Bonds8

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

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 52916533) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID52916533
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H31ClN4O3S/c25-22-8-4-7-21(15-22)17-27-11-13-28(14-12-27)24(30)16-26-23-9-10-29(18-23)33(31,32)19-20-5-2-1-3-6-20/h1-8,15,23,26H,9-14,16-19H2/t23-/m0/s1
InChIKeyKOVDNXVVHGAVNL-QHCPKHFHSA-N
XLogP2.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 52.18
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-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 52916533) is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KOVDNXVVHGAVNL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c25-22-8-4-7-21(15-22)17-27-11-13-28(14-12-27)24(30)16-26-23-9-10-29(18-23)33(31,32)19-20-5-2-1-3-6-20/h1-8,15,23,26H,9-14,16-19H2/t23-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 491.06 g/mol, XLogP of 2.18, 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-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).