1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine

C20H26ClN5O2S — CID 141057877

IUPAC1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine
SMILESC[C@@]1(CS(=O)(=O)N2CCN(c3ccc(-c4ccc(Cl)cc4)cn3)CC2)CNCN1
InChIInChI=1S/C20H26ClN5O2S/c1-20(13-22-15-24-20)14-29(27,28)26-10-8-25(9-11-26)19-7-4-17(12-23-19)16-2-5-18(21)6-3-16/h2-7,12,22,24H,8-11,13-15H2,1H3/t20-/m0/s1
InChIKeyDNTXYYVQIAVGLD-FQEVSTJZSA-N
MW435.98 g/mol
LogP1.76
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine

1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine (PubChem CID 141057877) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine
PubChem CID141057877
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine
SMILESC[C@@]1(CS(=O)(=O)N2CCN(c3ccc(-c4ccc(Cl)cc4)cn3)CC2)CNCN1
InChIInChI=1S/C20H26ClN5O2S/c1-20(13-22-15-24-20)14-29(27,28)26-10-8-25(9-11-26)19-7-4-17(12-23-19)16-2-5-18(21)6-3-16/h2-7,12,22,24H,8-11,13-15H2,1H3/t20-/m0/s1
InChIKeyDNTXYYVQIAVGLD-FQEVSTJZSA-N
XLogP1.76
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine (CID 141057877) is 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine is C[C@@]1(CS(=O)(=O)N2CCN(c3ccc(-c4ccc(Cl)cc4)cn3)CC2)CNCN1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine?
The InChIKey is DNTXYYVQIAVGLD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-20(13-22-15-24-20)14-29(27,28)26-10-8-25(9-11-26)19-7-4-17(12-23-19)16-2-5-18(21)6-3-16/h2-7,12,22,24H,8-11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine?
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine has a molecular weight of 435.98 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperazine is sourced from PubChem (CID 141057877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).