N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C23H37F3N2O4S — CID 22568056

IUPACN-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H37F3N2O4S/c1-27(33(31,32)22-12-8-20(9-13-22)23(24,25)26)21-10-6-19(7-11-21)5-3-2-4-14-28(15-17-29)16-18-30/h8-9,12-13,19,21,29-30H,2-7,10-11,14-18H2,1H3
InChIKeyKWDTUWVYRBUKHP-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.73
Rot. Bonds13

About N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22568056) has the molecular formula C23H37F3N2O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22568056
Molecular FormulaC23H37F3N2O4S
Molecular Weight494.62 g/mol
Exact Mass494.24
IUPAC NameN-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H37F3N2O4S/c1-27(33(31,32)22-12-8-20(9-13-22)23(24,25)26)21-10-6-19(7-11-21)5-3-2-4-14-28(15-17-29)16-18-30/h8-9,12-13,19,21,29-30H,2-7,10-11,14-18H2,1H3
InChIKeyKWDTUWVYRBUKHP-UHFFFAOYSA-N
XLogP3.73
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22568056) is N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KWDTUWVYRBUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N2O4S/c1-27(33(31,32)22-12-8-20(9-13-22)23(24,25)26)21-10-6-19(7-11-21)5-3-2-4-14-28(15-17-29)16-18-30/h8-9,12-13,19,21,29-30H,2-7,10-11,14-18H2,1H3.
What are the key properties of N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[bis(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22568056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).