N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide

C30H27F3N6O3S — CID 12049923

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1
InChIInChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1
InChIKeyFASMAUWLJXUAIL-PMERELPUSA-N
MW608.65 g/mol
LogP4.34
Rot. Bonds12

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide (PubChem CID 12049923) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide
PubChem CID12049923
Molecular FormulaC30H27F3N6O3S
Molecular Weight608.65 g/mol
Exact Mass608.18
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1
InChIInChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1
InChIKeyFASMAUWLJXUAIL-PMERELPUSA-N
XLogP4.34
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide (CID 12049923) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide?
The InChIKey is FASMAUWLJXUAIL-PMERELPUSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide has a molecular weight of 608.65 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[(2,4,6-trifluorophenyl)methyl]triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 12049923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).