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

C30H27FN4O4S — CID 12017002

IUPAC4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C30H27FN4O4S/c31-25-9-5-23(6-10-25)30-34-20-29(39-30)22-7-13-27(14-8-22)40(37,38)35-26-11-3-21(4-12-26)15-17-33-19-28(36)24-2-1-16-32-18-24/h1-14,16,18,20,28,33,35-36H,15,17,19H2/t28-/m0/s1
InChIKeyZBESXVGRVPUTPH-NDEPHWFRSA-N
MW558.64 g/mol
LogP5.21
Rot. Bonds11

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

4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12017002) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID12017002
Molecular FormulaC30H27FN4O4S
Molecular Weight558.64 g/mol
Exact Mass558.17
IUPAC Name4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C30H27FN4O4S/c31-25-9-5-23(6-10-25)30-34-20-29(39-30)22-7-13-27(14-8-22)40(37,38)35-26-11-3-21(4-12-26)15-17-33-19-28(36)24-2-1-16-32-18-24/h1-14,16,18,20,28,33,35-36H,15,17,19H2/t28-/m0/s1
InChIKeyZBESXVGRVPUTPH-NDEPHWFRSA-N
XLogP5.21
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12017002) is 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is ZBESXVGRVPUTPH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c31-25-9-5-23(6-10-25)30-34-20-29(39-30)22-7-13-27(14-8-22)40(37,38)35-26-11-3-21(4-12-26)15-17-33-19-28(36)24-2-1-16-32-18-24/h1-14,16,18,20,28,33,35-36H,15,17,19H2/t28-/m0/s1.
What are the key properties of 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 558.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12017002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).