1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one

C26H39NO3S — CID 13451139

IUPAC1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)24-21-22-27(23-24)31(29,30)25-18-15-14-16-19-25/h14-16,18-19,21-23H,2-13,17,20H2,1H3
InChIKeyJIDLKGQHDFPEEW-UHFFFAOYSA-N
MW445.67 g/mol
LogP7.39
Rot. Bonds17

About 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one

1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one (PubChem CID 13451139) has the molecular formula C26H39NO3S and a molecular weight of 445.67 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
PubChem CID13451139
Molecular FormulaC26H39NO3S
Molecular Weight445.67 g/mol
Exact Mass445.27
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)24-21-22-27(23-24)31(29,30)25-18-15-14-16-19-25/h14-16,18-19,21-23H,2-13,17,20H2,1H3
InChIKeyJIDLKGQHDFPEEW-UHFFFAOYSA-N
XLogP7.39
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 57.39
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-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one (CID 13451139) is 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one?
The InChIKey is JIDLKGQHDFPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)24-21-22-27(23-24)31(29,30)25-18-15-14-16-19-25/h14-16,18-19,21-23H,2-13,17,20H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one?
1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one has a molecular weight of 445.67 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one is sourced from PubChem (CID 13451139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).