N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide

C20H25FN2O3S — CID 163871806

IUPACN-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccc(C2=CC=C(CC#N)C(F)C2)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-8-6-15(7-9-18)17-5-4-16(10-11-22)19(21)12-17/h4-9,14,19,23-24H,10,12-13H2,1-3H3
InChIKeyPLLNUIKXKAOCTK-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.19
Rot. Bonds7

About N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide

N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (PubChem CID 163871806) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
PubChem CID163871806
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC NameN-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccc(C2=CC=C(CC#N)C(F)C2)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-8-6-15(7-9-18)17-5-4-16(10-11-22)19(21)12-17/h4-9,14,19,23-24H,10,12-13H2,1-3H3
InChIKeyPLLNUIKXKAOCTK-UHFFFAOYSA-N
XLogP3.19
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide with MolForge

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Related Compounds

N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
CID 71460250
1-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)methanesulfonamide
CID 71781996
1-(3-cyanophenyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]methanesulfonamide
CID 71911313
(R)-2-(isobutylsulfonylamino)-1-[p-(trifluoromethyl)phenyl]-1-ethanol
CID 95368245
(R)-2-(4-biphenylyl)-1-(m-fluorophenylsulfonylamino)-2-propanol
CID 96351487
(R)-2-(4-biphenylyl)-1-[(p-fluorophenyl)methylsulfonylamino]-2-propanol
CID 96351493
(s)-N-(1-hydroxy-1,1-bis(4-(trifluoromethyl)phenyl)propan-2-yl)methanesulfonamide
CID 129882786
2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide
CID 134949931
N-(2-hydroxy-2-phenylpropyl)cyclohexanesulfonamide
CID 56765375
N-(2-hydroxy-2-phenylpropyl)-1-(m-tolyl)methanesulfonamide
CID 56765378
(R)-1-(mesylamino)-2-phenyl-2-propanol
CID 95368034
(R)-2-(4-biphenylyl)-1-(phenethylsulfonylamino)-2-propanol
CID 96351489

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (CID 163871806) is N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC(C)(O)c1ccc(C2=CC=C(CC#N)C(F)C2)cc1.
What is the InChIKey of N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The InChIKey is PLLNUIKXKAOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-8-6-15(7-9-18)17-5-4-16(10-11-22)19(21)12-17/h4-9,14,19,23-24H,10,12-13H2,1-3H3.
What are the key properties of N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(cyanomethyl)-5-fluorocyclohexa-1,3-dien-1-yl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is sourced from PubChem (CID 163871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).