3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate

C19H28F3NO5S2 — CID 87996274

IUPAC3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
SMILESCN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyWKBMUYHFWXSCGD-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.89
Rot. Bonds9

About 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate

3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate (PubChem CID 87996274) has the molecular formula C19H28F3NO5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
PubChem CID87996274
Molecular FormulaC19H28F3NO5S2
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
SMILESCN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyWKBMUYHFWXSCGD-UHFFFAOYSA-N
XLogP3.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-[bis(2-hydroxypropyl)amino]ethyl]cyclohexyl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22294222
N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22310802
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
4-N-(cyclopropylmethyl)-4-N-methylbenzene-1,4-disulfonamide
CID 47291841
4-[cyclopropylmethyl(methyl)sulfamoyl]benzoic acid
CID 60952032
N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567686
N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567827
N-(cyclopropylmethyl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95748590
N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 71456888
N-(cyclopropylmethyl)-4-hydrazinyl-N-methylbenzenesulfonamide
CID 60985675
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 115319055
N-[[(4S)-2,5-dioxoimidazolidin-4-yl]methyl]-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59710562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate (CID 87996274) is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The canonical SMILES for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate is CN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The InChIKey is WKBMUYHFWXSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3.
What are the key properties of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate has a molecular weight of 471.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate is sourced from PubChem (CID 87996274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).