N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide

C21H37FN2O2S — CID 10573089

IUPACN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide
SMILESCCN(CCCCCC(C)(C)F)CCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H37FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h12-15,23H,5-11,16-18H2,1-4H3
InChIKeyVWTBOSJXWUXAQO-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.01
Rot. Bonds14

About N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide

N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide (PubChem CID 10573089) has the molecular formula C21H37FN2O2S and a molecular weight of 400.60 g/mol. Its IUPAC name is N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide
PubChem CID10573089
Molecular FormulaC21H37FN2O2S
Molecular Weight400.60 g/mol
Exact Mass400.26
IUPAC NameN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide
SMILESCCN(CCCCCC(C)(C)F)CCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H37FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h12-15,23H,5-11,16-18H2,1-4H3
InChIKeyVWTBOSJXWUXAQO-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide (CID 10573089) is N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide is CCN(CCCCCC(C)(C)F)CCCCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide?
The InChIKey is VWTBOSJXWUXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h12-15,23H,5-11,16-18H2,1-4H3.
What are the key properties of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide has a molecular weight of 400.60 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10573089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).