[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C25H33N3O3S — CID 31951872

IUPAC[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O3S/c29-25(27-19-17-26(18-20-27)16-13-22-9-4-3-5-10-22)23-11-8-12-24(21-23)32(30,31)28-14-6-1-2-7-15-28/h3-5,8-12,21H,1-2,6-7,13-20H2
InChIKeyNTHRUFYZDBYGOB-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.25
Rot. Bonds6

About [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 31951872) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID31951872
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O3S/c29-25(27-19-17-26(18-20-27)16-13-22-9-4-3-5-10-22)23-11-8-12-24(21-23)32(30,31)28-14-6-1-2-7-15-28/h3-5,8-12,21H,1-2,6-7,13-20H2
InChIKeyNTHRUFYZDBYGOB-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 31951872) is [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is NTHRUFYZDBYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c29-25(27-19-17-26(18-20-27)16-13-22-9-4-3-5-10-22)23-11-8-12-24(21-23)32(30,31)28-14-6-1-2-7-15-28/h3-5,8-12,21H,1-2,6-7,13-20H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 455.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31951872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).