N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide

C19H21F3N2O4S — CID 10113507

IUPACN-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
SMILESCN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O4S/c1-24(29(2,25)26)13-5-10-18(16(12-13)17-4-3-11-23-17)27-14-6-8-15(9-7-14)28-19(20,21)22/h5-10,12,17,23H,3-4,11H2,1-2H3
InChIKeySSAPGWGPWBRNBH-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.20
Rot. Bonds6

About N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide

N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide (PubChem CID 10113507) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
PubChem CID10113507
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC NameN-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
SMILESCN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O4S/c1-24(29(2,25)26)13-5-10-18(16(12-13)17-4-3-11-23-17)27-14-6-8-15(9-7-14)28-19(20,21)22/h5-10,12,17,23H,3-4,11H2,1-2H3
InChIKeySSAPGWGPWBRNBH-UHFFFAOYSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide (CID 10113507) is N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide is CN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The InChIKey is SSAPGWGPWBRNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-24(29(2,25)26)13-5-10-18(16(12-13)17-4-3-11-23-17)27-14-6-8-15(9-7-14)28-19(20,21)22/h5-10,12,17,23H,3-4,11H2,1-2H3.
What are the key properties of N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 10113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).