N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide

C24H24F4N2O4S — CID 18662705

IUPACN-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccc(F)cc2)c2ccc(OC(F)F)cc2)ccc1F
InChIInChI=1S/C24H24F4N2O4S/c1-35(32,33)30-22-13-17(6-11-20(22)26)23(31)14-29-21(12-15-2-7-18(25)8-3-15)16-4-9-19(10-5-16)34-24(27)28/h2-11,13,21,23-24,29-31H,12,14H2,1H3/t21-,23+/m1/s1
InChIKeyNWMOASGAZGLCIV-GGAORHGYSA-N
MW512.53 g/mol
LogP4.54
Rot. Bonds11

About N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide

N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 18662705) has the molecular formula C24H24F4N2O4S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide
PubChem CID18662705
Molecular FormulaC24H24F4N2O4S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC NameN-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccc(F)cc2)c2ccc(OC(F)F)cc2)ccc1F
InChIInChI=1S/C24H24F4N2O4S/c1-35(32,33)30-22-13-17(6-11-20(22)26)23(31)14-29-21(12-15-2-7-18(25)8-3-15)16-4-9-19(10-5-16)34-24(27)28/h2-11,13,21,23-24,29-31H,12,14H2,1H3/t21-,23+/m1/s1
InChIKeyNWMOASGAZGLCIV-GGAORHGYSA-N
XLogP4.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide (CID 18662705) is N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccc(F)cc2)c2ccc(OC(F)F)cc2)ccc1F.
What is the InChIKey of N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is NWMOASGAZGLCIV-GGAORHGYSA-N. The full InChI is InChI=1S/C24H24F4N2O4S/c1-35(32,33)30-22-13-17(6-11-20(22)26)23(31)14-29-21(12-15-2-7-18(25)8-3-15)16-4-9-19(10-5-16)34-24(27)28/h2-11,13,21,23-24,29-31H,12,14H2,1H3/t21-,23+/m1/s1.
What are the key properties of N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide?
N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 512.53 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 18662705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).