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

C22H37N3O3S — CID 69224792

IUPAC1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
SMILESCCCN(CCCCN1CCCCNC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H37N3O3S/c1-4-14-24(15-7-8-17-25-16-6-5-13-23-22(25)26)19(2)18-20-9-11-21(12-10-20)29(3,27)28/h9-12,19H,4-8,13-18H2,1-3H3,(H,23,26)
InChIKeyZCQZIATWNVAZNO-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.32
Rot. Bonds11

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

1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one (PubChem CID 69224792) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
PubChem CID69224792
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
SMILESCCCN(CCCCN1CCCCNC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H37N3O3S/c1-4-14-24(15-7-8-17-25-16-6-5-13-23-22(25)26)19(2)18-20-9-11-21(12-10-20)29(3,27)28/h9-12,19H,4-8,13-18H2,1-3H3,(H,23,26)
InChIKeyZCQZIATWNVAZNO-UHFFFAOYSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one?
The IUPAC name of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one (CID 69224792) is 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one.
What is the SMILES notation for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one?
The canonical SMILES for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one is CCCN(CCCCN1CCCCNC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one?
The InChIKey is ZCQZIATWNVAZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-4-14-24(15-7-8-17-25-16-6-5-13-23-22(25)26)19(2)18-20-9-11-21(12-10-20)29(3,27)28/h9-12,19H,4-8,13-18H2,1-3H3,(H,23,26).
What are the key properties of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one?
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one has a molecular weight of 423.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one is sourced from PubChem (CID 69224792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).