N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide

C20H23FN2O3S — CID 22176588

IUPACN-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(CC#N)c(F)c2)cc1
InChIInChI=1S/C20H23FN2O3S/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/h4-9,12,14,23-24H,10,13H2,1-3H3
InChIKeyNTTXWIMVMXCIAU-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.09
Rot. Bonds7

About N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide

N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (PubChem CID 22176588) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
PubChem CID22176588
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(CC#N)c(F)c2)cc1
InChIInChI=1S/C20H23FN2O3S/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/h4-9,12,14,23-24H,10,13H2,1-3H3
InChIKeyNTTXWIMVMXCIAU-UHFFFAOYSA-N
XLogP3.09
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}methanesulfonamide
CID 56765478
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-(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
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-3-phenylpropan-2-yl)methanesulfonamide
CID 129884049
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl)methanesulfonamide
CID 129884111
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 129884115
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl)methanesulfonamide
CID 129884194
2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide
CID 134949931
(R)-2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfinamide
CID 134949932

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (CID 22176588) is N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(CC#N)c(F)c2)cc1.
What is the InChIKey of N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The InChIKey is NTTXWIMVMXCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/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/h4-9,12,14,23-24H,10,13H2,1-3H3.
What are the key properties of N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
N-[2-[4-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide has a molecular weight of 390.48 g/mol, XLogP of 3.09, 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)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is sourced from PubChem (CID 22176588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).