N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H17F3N2O4S — CID 164862059

IUPACN-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC[C@H](C#N)Oc1cccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-2-14(11-22)26-16-5-3-4-13(10-16)12-23-28(24,25)17-8-6-15(7-9-17)27-18(19,20)21/h3-10,14,23H,2,12H2,1H3/t14-/m1/s1
InChIKeyCRROXQQULJQGGM-CQSZACIVSA-N
MW414.41 g/mol
LogP3.74
Rot. Bonds8

About N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862059) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862059
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC NameN-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC[C@H](C#N)Oc1cccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-2-14(11-22)26-16-5-3-4-13(10-16)12-23-28(24,25)17-8-6-15(7-9-17)27-18(19,20)21/h3-10,14,23H,2,12H2,1H3/t14-/m1/s1
InChIKeyCRROXQQULJQGGM-CQSZACIVSA-N
XLogP3.74
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862059) is N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is CC[C@H](C#N)Oc1cccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CRROXQQULJQGGM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-2-14(11-22)26-16-5-3-4-13(10-16)12-23-28(24,25)17-8-6-15(7-9-17)27-18(19,20)21/h3-10,14,23H,2,12H2,1H3/t14-/m1/s1.
What are the key properties of N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 414.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).