1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one

C27H38N2O3S — CID 69223641

IUPAC1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H38N2O3S/c1-3-28(18-10-11-20-29-19-9-5-8-17-27(29)30)23(2)21-24-13-12-16-26(22-24)33(31,32)25-14-6-4-7-15-25/h4,6-7,12-16,22-23H,3,5,8-11,17-21H2,1-2H3
InChIKeyDYWRKZUEPLPUDF-UHFFFAOYSA-N
MW470.68 g/mol
LogP4.96
Rot. Bonds11

About 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one

1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one (PubChem CID 69223641) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one.

Molecular Properties

Compound Name1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one
PubChem CID69223641
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Name1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H38N2O3S/c1-3-28(18-10-11-20-29-19-9-5-8-17-27(29)30)23(2)21-24-13-12-16-26(22-24)33(31,32)25-14-6-4-7-15-25/h4,6-7,12-16,22-23H,3,5,8-11,17-21H2,1-2H3
InChIKeyDYWRKZUEPLPUDF-UHFFFAOYSA-N
XLogP4.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
CID 69225330
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidin-2-one
CID 69221614
4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
CID 69224336
methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate
CID 69225052
N-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 71768736
4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
CID 10113142
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
CID 69224792
4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one
CID 91492558
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147792
tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate
CID 58771903
1-[4-(3-ethylphenyl)-3-methylbutyl]pyrrolidin-2-one
CID 146604531

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one?
The IUPAC name of 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one (CID 69223641) is 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one.
What is the SMILES notation for 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one?
The canonical SMILES for 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one is CCN(CCCCN1CCCCCC1=O)C(C)Cc1cccc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one?
The InChIKey is DYWRKZUEPLPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-3-28(18-10-11-20-29-19-9-5-8-17-27(29)30)23(2)21-24-13-12-16-26(22-24)33(31,32)25-14-6-4-7-15-25/h4,6-7,12-16,22-23H,3,5,8-11,17-21H2,1-2H3.
What are the key properties of 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one?
1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one has a molecular weight of 470.68 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one is sourced from PubChem (CID 69223641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).