1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine

C27H33N5O2S — CID 4840525

IUPAC1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C27H33N5O2S/c1-29-14-20-32(21-15-29)35(33,34)25-12-13-26(28-22-25)30-16-18-31(19-17-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,27H,14-21H2,1H3
InChIKeyLLLZDTQQDCKUED-UHFFFAOYSA-N
MW491.66 g/mol
LogP2.93
Rot. Bonds6

About 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 4840525) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID4840525
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C27H33N5O2S/c1-29-14-20-32(21-15-29)35(33,34)25-12-13-26(28-22-25)30-16-18-31(19-17-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,27H,14-21H2,1H3
InChIKeyLLLZDTQQDCKUED-UHFFFAOYSA-N
XLogP2.93
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 4840525) is 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1.
What is the InChIKey of 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is LLLZDTQQDCKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-29-14-20-32(21-15-29)35(33,34)25-12-13-26(28-22-25)30-16-18-31(19-17-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,27H,14-21H2,1H3.
What are the key properties of 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 491.66 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-benzhydrylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 4840525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).