7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one

C17H27N3O3S — CID 119678275

IUPAC7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
SMILESNCCCCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c18-11-7-2-1-6-10-17(21)19-12-14-20(15-13-19)24(22,23)16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15,18H2
InChIKeyAFJUNTNTYQGXBN-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.43
Rot. Bonds8

About 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one

7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one (PubChem CID 119678275) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
PubChem CID119678275
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
SMILESNCCCCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c18-11-7-2-1-6-10-17(21)19-12-14-20(15-13-19)24(22,23)16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15,18H2
InChIKeyAFJUNTNTYQGXBN-UHFFFAOYSA-N
XLogP1.43
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.43
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 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one (CID 119678275) is 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one is NCCCCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one?
The InChIKey is AFJUNTNTYQGXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c18-11-7-2-1-6-10-17(21)19-12-14-20(15-13-19)24(22,23)16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15,18H2.
What are the key properties of 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one?
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one has a molecular weight of 353.49 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 119678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).