4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one

C24H41N3O3S — CID 69224336

IUPAC4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
SMILESCCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C24H41N3O3S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3
InChIKeyBXNLGKQZIBTYFD-UHFFFAOYSA-N
MW451.68 g/mol
LogP3.11
Rot. Bonds12

About 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one

4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one (PubChem CID 69224336) has the molecular formula C24H41N3O3S and a molecular weight of 451.68 g/mol. Its IUPAC name is 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
PubChem CID69224336
Molecular FormulaC24H41N3O3S
Molecular Weight451.68 g/mol
Exact Mass451.29
IUPAC Name4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
SMILESCCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C24H41N3O3S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3
InChIKeyBXNLGKQZIBTYFD-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one (CID 69224336) is 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one is CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one?
The InChIKey is BXNLGKQZIBTYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3.
What are the key properties of 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one?
4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one has a molecular weight of 451.68 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 69224336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).