1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane

C22H30N4O2S — CID 133286681

IUPAC1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCCC(c4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-24-14-16-26(17-15-24)29(27,28)21-9-10-22(23-18-21)25-12-5-8-20(11-13-25)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,20H,5,8,11-17H2,1H3
InChIKeyZCKRVBKUGMEWKJ-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.79
Rot. Bonds4

About 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane

1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane (PubChem CID 133286681) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane.

Molecular Properties

Compound Name1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
PubChem CID133286681
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCCC(c4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-24-14-16-26(17-15-24)29(27,28)21-9-10-22(23-18-21)25-12-5-8-20(11-13-25)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,20H,5,8,11-17H2,1H3
InChIKeyZCKRVBKUGMEWKJ-UHFFFAOYSA-N
XLogP2.79
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 139004098
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-phenylpyrrolidin-3-amine
CID 133301487
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-azaspiro[2.5]octane
CID 133480963
1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 2997914
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
CID 133395006
N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-6-piperidin-1-ylpyridin-3-amine
CID 55511360
6-(4-phenylazepan-1-yl)pyridine-3-carboxamide
CID 166186710
N-benzyl-2-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperazin-1-yl]acetamide
CID 24607567
1-methyl-4-[[6-[2-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 133406857
1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 17425757
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 133332497

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane?
The IUPAC name of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane (CID 133286681) is 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane.
What is the SMILES notation for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane?
The canonical SMILES for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane is CN1CCN(S(=O)(=O)c2ccc(N3CCCC(c4ccccc4)CC3)nc2)CC1.
What is the InChIKey of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane?
The InChIKey is ZCKRVBKUGMEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-24-14-16-26(17-15-24)29(27,28)21-9-10-22(23-18-21)25-12-5-8-20(11-13-25)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,20H,5,8,11-17H2,1H3.
What are the key properties of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane?
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane has a molecular weight of 414.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane is sourced from PubChem (CID 133286681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).