4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one

C22H36N2O4S — CID 10113142

IUPAC4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
SMILESCCCN(CCCCN1CCCOCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H36N2O4S/c1-4-12-23(13-5-6-14-24-15-7-16-28-18-22(24)25)19(2)17-20-8-10-21(11-9-20)29(3,26)27/h8-11,19H,4-7,12-18H2,1-3H3
InChIKeyVJTJSVJPZCBQCZ-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.76
Rot. Bonds11

About 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one

4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one (PubChem CID 10113142) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
PubChem CID10113142
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
SMILESCCCN(CCCCN1CCCOCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H36N2O4S/c1-4-12-23(13-5-6-14-24-15-7-16-28-18-22(24)25)19(2)17-20-8-10-21(11-9-20)29(3,26)27/h8-11,19H,4-7,12-18H2,1-3H3
InChIKeyVJTJSVJPZCBQCZ-UHFFFAOYSA-N
XLogP2.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one (CID 10113142) is 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one is CCCN(CCCCN1CCCOCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one?
The InChIKey is VJTJSVJPZCBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-4-12-23(13-5-6-14-24-15-7-16-28-18-22(24)25)19(2)17-20-8-10-21(11-9-20)29(3,26)27/h8-11,19H,4-7,12-18H2,1-3H3.
What are the key properties of 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one?
4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one has a molecular weight of 424.61 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 10113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).