N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide

C20H29F3N2O5S — CID 22280856

IUPACN-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
SMILESCN(C1CCC(OCCC(=O)NCCCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N2O5S/c1-25(31(28,29)18-9-3-15(4-10-18)20(21,22)23)16-5-7-17(8-6-16)30-14-11-19(27)24-12-2-13-26/h3-4,9-10,16-17,26H,2,5-8,11-14H2,1H3,(H,24,27)
InChIKeyHJHMRSBKLJZHOJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.54
Rot. Bonds10

About N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide

N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide (PubChem CID 22280856) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
PubChem CID22280856
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
SMILESCN(C1CCC(OCCC(=O)NCCCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N2O5S/c1-25(31(28,29)18-9-3-15(4-10-18)20(21,22)23)16-5-7-17(8-6-16)30-14-11-19(27)24-12-2-13-26/h3-4,9-10,16-17,26H,2,5-8,11-14H2,1H3,(H,24,27)
InChIKeyHJHMRSBKLJZHOJ-UHFFFAOYSA-N
XLogP2.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.54
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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Related Compounds

CID 14763045
CID 14763045
CID 54638516
CID 54638516
CID 54638517
CID 54638517
CID 54638518
CID 54638518
CID 54638519
CID 54638519
CID 54638520
CID 54638520
CID 54638521
CID 54638521
CID 54638522
CID 54638522
CID 54638523
CID 54638523
CID 11225387
CID 11225387
CID 11294814
CID 11294814
CID 11317890
CID 11317890

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The IUPAC name of N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide (CID 22280856) is N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide is CN(C1CCC(OCCC(=O)NCCCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The InChIKey is HJHMRSBKLJZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O5S/c1-25(31(28,29)18-9-3-15(4-10-18)20(21,22)23)16-5-7-17(8-6-16)30-14-11-19(27)24-12-2-13-26/h3-4,9-10,16-17,26H,2,5-8,11-14H2,1H3,(H,24,27).
What are the key properties of N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide has a molecular weight of 466.52 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide is sourced from PubChem (CID 22280856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).