N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C21H33F3N2O4S — CID 22567827

IUPACN-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(CCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3N2O4S/c1-25(31(29,30)20-10-6-18(7-11-20)21(22,23)24)19-8-4-17(5-9-19)3-2-12-26(13-15-27)14-16-28/h6-7,10-11,17,19,27-28H,2-5,8-9,12-16H2,1H3
InChIKeyWVTXCRMEVBMZNS-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.95
Rot. Bonds11

About N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567827) has the molecular formula C21H33F3N2O4S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567827
Molecular FormulaC21H33F3N2O4S
Molecular Weight466.57 g/mol
Exact Mass466.21
IUPAC NameN-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(CCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3N2O4S/c1-25(31(29,30)20-10-6-18(7-11-20)21(22,23)24)19-8-4-17(5-9-19)3-2-12-26(13-15-27)14-16-28/h6-7,10-11,17,19,27-28H,2-5,8-9,12-16H2,1H3
InChIKeyWVTXCRMEVBMZNS-UHFFFAOYSA-N
XLogP2.95
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567827) is N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(CCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WVTXCRMEVBMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O4S/c1-25(31(29,30)20-10-6-18(7-11-20)21(22,23)24)19-8-4-17(5-9-19)3-2-12-26(13-15-27)14-16-28/h6-7,10-11,17,19,27-28H,2-5,8-9,12-16H2,1H3.
What are the key properties of N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 466.57 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).