N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C22H27F3N2O3S — CID 10204623

IUPACN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-4-15-26(2)16-5-6-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-7-18(8-14-21)22(23,24)25/h4,7-14H,1,5-6,15-17H2,2-3H3
InChIKeyLEKOETRHKWPFMQ-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.81
Rot. Bonds11

About N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 10204623) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID10204623
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-4-15-26(2)16-5-6-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-7-18(8-14-21)22(23,24)25/h4,7-14H,1,5-6,15-17H2,2-3H3
InChIKeyLEKOETRHKWPFMQ-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.81
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 N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 10204623) is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LEKOETRHKWPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-4-15-26(2)16-5-6-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-7-18(8-14-21)22(23,24)25/h4,7-14H,1,5-6,15-17H2,2-3H3.
What are the key properties of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10204623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).