4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide

C21H33FN2O3S — CID 20760568

IUPAC4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-5-6-17-27-20-11-9-19(10-12-20)24(3)28(25,26)21-13-7-18(22)8-14-21/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3
InChIKeyQYKJGRZIMNTGJY-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.67
Rot. Bonds11

About 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide

4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760568) has the molecular formula C21H33FN2O3S and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760568
Molecular FormulaC21H33FN2O3S
Molecular Weight412.57 g/mol
Exact Mass412.22
IUPAC Name4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-5-6-17-27-20-11-9-19(10-12-20)24(3)28(25,26)21-13-7-18(22)8-14-21/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3
InChIKeyQYKJGRZIMNTGJY-UHFFFAOYSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide (CID 20760568) is 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is QYKJGRZIMNTGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-5-6-17-27-20-11-9-19(10-12-20)24(3)28(25,26)21-13-7-18(22)8-14-21/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3.
What are the key properties of 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 412.57 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).