N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide

C31H27F3N4O4S — CID 12017014

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1
InChIInChI=1S/C31H27F3N4O4S/c32-26-14-21(15-27(33)31(26)34)16-30-37-19-29(42-30)22-5-9-25(10-6-22)43(40,41)38-24-7-3-20(4-8-24)11-13-36-18-28(39)23-2-1-12-35-17-23/h1-10,12,14-15,17,19,28,36,38-39H,11,13,16,18H2/t28-/m0/s1
InChIKeyODSUJAILIUEJIU-NDEPHWFRSA-N
MW608.64 g/mol
LogP5.41
Rot. Bonds12

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12017014) has the molecular formula C31H27F3N4O4S and a molecular weight of 608.64 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12017014
Molecular FormulaC31H27F3N4O4S
Molecular Weight608.64 g/mol
Exact Mass608.17
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1
InChIInChI=1S/C31H27F3N4O4S/c32-26-14-21(15-27(33)31(26)34)16-30-37-19-29(42-30)22-5-9-25(10-6-22)43(40,41)38-24-7-3-20(4-8-24)11-13-36-18-28(39)23-2-1-12-35-17-23/h1-10,12,14-15,17,19,28,36,38-39H,11,13,16,18H2/t28-/m0/s1
InChIKeyODSUJAILIUEJIU-NDEPHWFRSA-N
XLogP5.41
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide (CID 12017014) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is ODSUJAILIUEJIU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27F3N4O4S/c32-26-14-21(15-27(33)31(26)34)16-30-37-19-29(42-30)22-5-9-25(10-6-22)43(40,41)38-24-7-3-20(4-8-24)11-13-36-18-28(39)23-2-1-12-35-17-23/h1-10,12,14-15,17,19,28,36,38-39H,11,13,16,18H2/t28-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 608.64 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12017014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).