1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one

C22H36N2O3S — CID 10112139

IUPAC1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H36N2O3S/c1-4-23(15-8-9-17-24-16-7-5-6-10-22(24)25)19(2)18-20-11-13-21(14-12-20)28(3,26)27/h11-14,19H,4-10,15-18H2,1-3H3
InChIKeyRAEDWTUCIITBTL-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.53
Rot. Bonds10

About 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one

1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one (PubChem CID 10112139) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one.

Molecular Properties

Compound Name1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one
PubChem CID10112139
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Name1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H36N2O3S/c1-4-23(15-8-9-17-24-16-7-5-6-10-22(24)25)19(2)18-20-11-13-21(14-12-20)28(3,26)27/h11-14,19H,4-10,15-18H2,1-3H3
InChIKeyRAEDWTUCIITBTL-UHFFFAOYSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one?
The IUPAC name of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one (CID 10112139) is 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one.
What is the SMILES notation for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one?
The canonical SMILES for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one is CCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one?
The InChIKey is RAEDWTUCIITBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-4-23(15-8-9-17-24-16-7-5-6-10-22(24)25)19(2)18-20-11-13-21(14-12-20)28(3,26)27/h11-14,19H,4-10,15-18H2,1-3H3.
What are the key properties of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one?
1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one has a molecular weight of 408.61 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one is sourced from PubChem (CID 10112139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).