1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C21H29N5O3S — CID 4881868

IUPAC1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCOc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1
InChIInChI=1S/C21H29N5O3S/c1-23-9-15-26(16-10-23)30(27,28)18-7-8-21(22-17-18)25-13-11-24(12-14-25)19-5-3-4-6-20(19)29-2/h3-8,17H,9-16H2,1-2H3
InChIKeyLSMYKPQCWQHHHM-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.35
Rot. Bonds5

About 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 4881868) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID4881868
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCOc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1
InChIInChI=1S/C21H29N5O3S/c1-23-9-15-26(16-10-23)30(27,28)18-7-8-21(22-17-18)25-13-11-24(12-14-25)19-5-3-4-6-20(19)29-2/h3-8,17H,9-16H2,1-2H3
InChIKeyLSMYKPQCWQHHHM-UHFFFAOYSA-N
XLogP1.35
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 4881868) is 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is COc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1.
What is the InChIKey of 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is LSMYKPQCWQHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-23-9-15-26(16-10-23)30(27,28)18-7-8-21(22-17-18)25-13-11-24(12-14-25)19-5-3-4-6-20(19)29-2/h3-8,17H,9-16H2,1-2H3.
What are the key properties of 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 431.56 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 4881868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).