1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane

C17H27N3O2S — CID 43042480

IUPAC1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane
SMILESCN1CCN(S(=O)(=O)N2CCCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C17H27N3O2S/c1-18-13-14-20(17(15-18)16-9-5-4-6-10-16)23(21,22)19-11-7-2-3-8-12-19/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3
InChIKeyVBMFYLCQMFVSLY-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane

1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane (PubChem CID 43042480) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane
PubChem CID43042480
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane
SMILESCN1CCN(S(=O)(=O)N2CCCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C17H27N3O2S/c1-18-13-14-20(17(15-18)16-9-5-4-6-10-16)23(21,22)19-11-7-2-3-8-12-19/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3
InChIKeyVBMFYLCQMFVSLY-UHFFFAOYSA-N
XLogP2.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-phenylpyrrolidin-1-yl]sulfonylazepane
CID 31110887
4-methyl-1-methylsulfonyl-2-phenylpiperazine;hydrochloride
CID 47013193
2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454190
1-(4-cyclohexylphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 17434921
1-(3,5-dichlorophenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 46820976
4-methyl-1-(4-methylsulfanylphenyl)sulfonyl-2-phenylpiperazine
CID 49238178
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
1,4-dimethyl-2-phenylpiperazine;hydroiodide
CID 168921950
ethyl (3R)-1-[(2R)-2-phenylpyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 34052695
(4-methyl-1-piperidin-1-ylsulfonylpiperazin-2-yl)methanamine
CID 80506150
(4-methyl-2-phenylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578734
(1-ethylsulfonylpiperidin-4-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 51266743

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane?
The IUPAC name of 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane (CID 43042480) is 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane.
What is the SMILES notation for 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane?
The canonical SMILES for 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane is CN1CCN(S(=O)(=O)N2CCCCCC2)C(c2ccccc2)C1.
What is the InChIKey of 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane?
The InChIKey is VBMFYLCQMFVSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-18-13-14-20(17(15-18)16-9-5-4-6-10-16)23(21,22)19-11-7-2-3-8-12-19/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3.
What are the key properties of 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane?
1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane has a molecular weight of 337.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane is sourced from PubChem (CID 43042480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).