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

C21H33FN2O3S — CID 20760565

IUPAC2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-7-8-17-27-19-13-11-18(12-14-19)24(3)28(25,26)21-10-6-5-9-20(21)22/h4-6,9-10,18-19H,1,7-8,11-17H2,2-3H3
InChIKeyNZTLJGIRCUBBBM-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.67
Rot. Bonds11

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

2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760565) has the molecular formula C21H33FN2O3S and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760565
Molecular FormulaC21H33FN2O3S
Molecular Weight412.57 g/mol
Exact Mass412.22
IUPAC Name2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-7-8-17-27-19-13-11-18(12-14-19)24(3)28(25,26)21-10-6-5-9-20(21)22/h4-6,9-10,18-19H,1,7-8,11-17H2,2-3H3
InChIKeyNZTLJGIRCUBBBM-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 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide (CID 20760565) is 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is NZTLJGIRCUBBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O3S/c1-4-15-23(2)16-7-8-17-27-19-13-11-18(12-14-19)24(3)28(25,26)21-10-6-5-9-20(21)22/h4-6,9-10,18-19H,1,7-8,11-17H2,2-3H3.
What are the key properties of 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
2-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 2-fluoro-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).