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

C20H23FN2O3S — CID 54302738

IUPACN-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccccc1-c1ccc(CC#N)c(F)c1
InChIInChI=1S/C20H23FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-7-5-4-6-17(18)16-9-8-15(10-11-22)19(21)12-16/h4-9,12,14,23-24H,10,13H2,1-3H3
InChIKeySFJMOPBABKRSFX-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.09
Rot. Bonds7

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

N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (PubChem CID 54302738) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
PubChem CID54302738
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(C)(O)c1ccccc1-c1ccc(CC#N)c(F)c1
InChIInChI=1S/C20H23FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-7-5-4-6-17(18)16-9-8-15(10-11-22)19(21)12-16/h4-9,12,14,23-24H,10,13H2,1-3H3
InChIKeySFJMOPBABKRSFX-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide (CID 54302738) is N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC(C)(O)c1ccccc1-c1ccc(CC#N)c(F)c1.
What is the InChIKey of N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
The InChIKey is SFJMOPBABKRSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-14(2)27(25,26)23-13-20(3,24)18-7-5-4-6-17(18)16-9-8-15(10-11-22)19(21)12-16/h4-9,12,14,23-24H,10,13H2,1-3H3.
What are the key properties of N-[2-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide?
N-[2-[2-[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-[2-[4-(cyanomethyl)-3-fluorophenyl]phenyl]-2-hydroxypropyl]propane-2-sulfonamide is sourced from PubChem (CID 54302738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).