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

C22H33F3N2O3S — CID 20760569

IUPACN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H33F3N2O3S/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/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3
InChIKeyRNYAOTCNTFSFPG-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.55
Rot. Bonds11

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

N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 20760569) has the molecular formula C22H33F3N2O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID20760569
Molecular FormulaC22H33F3N2O3S
Molecular Weight462.58 g/mol
Exact Mass462.22
IUPAC NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H33F3N2O3S/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/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3
InChIKeyRNYAOTCNTFSFPG-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.55
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]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 20760569) is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-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]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RNYAOTCNTFSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3S/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/h4,7-8,13-14,19-20H,1,5-6,9-12,15-17H2,2-3H3.
What are the key properties of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 4.55, 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]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 20760569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).