N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C22H31F3N2O2S — CID 22567930

IUPACN-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(C)CCC#CC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2O2S/c1-4-16-26(2)17-6-5-7-18-8-12-20(13-9-18)27(3)30(28,29)21-14-10-19(11-15-21)22(23,24)25/h10-11,14-15,18,20H,4,6,8-9,12-13,16-17H2,1-3H3
InChIKeyXMYYRXRLABSINZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.62
Rot. Bonds7

About N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567930) has the molecular formula C22H31F3N2O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567930
Molecular FormulaC22H31F3N2O2S
Molecular Weight444.56 g/mol
Exact Mass444.21
IUPAC NameN-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(C)CCC#CC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2O2S/c1-4-16-26(2)17-6-5-7-18-8-12-20(13-9-18)27(3)30(28,29)21-14-10-19(11-15-21)22(23,24)25/h10-11,14-15,18,20H,4,6,8-9,12-13,16-17H2,1-3H3
InChIKeyXMYYRXRLABSINZ-UHFFFAOYSA-N
XLogP4.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567930) is N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is CCCN(C)CCC#CC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMYYRXRLABSINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O2S/c1-4-16-26(2)17-6-5-7-18-8-12-20(13-9-18)27(3)30(28,29)21-14-10-19(11-15-21)22(23,24)25/h10-11,14-15,18,20H,4,6,8-9,12-13,16-17H2,1-3H3.
What are the key properties of N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).