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

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

4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12017004) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is 4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name	4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID	12017004
Molecular Formula	C31H28F2N4O4S
Molecular Weight	590.65 g/mol
Exact Mass	590.18
IUPAC Name	4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILES	O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3ccc(F)c(F)c3)o2)cc1
InChI	InChI=1S/C31H28F2N4O4S/c32-27-12-5-22(16-28(27)33)17-31-36-20-30(41-31)23-6-10-26(11-7-23)42(39,40)37-25-8-3-21(4-9-25)13-15-35-19-29(38)24-2-1-14-34-18-24/h1-12,14,16,18,20,29,35,37-38H,13,15,17,19H2/t29-/m0/s1
InChIKey	JTYWSBQBWKKARJ-LJAQVGFWSA-N
XLogP	5.27
TPSA	117.35 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12017004) is 4-[2-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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(Cc3ccc(F)c(F)c3)o2)cc1.

What is the InChIKey of 4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is JTYWSBQBWKKARJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c32-27-12-5-22(16-28(27)33)17-31-36-20-30(41-31)23-6-10-26(11-7-23)42(39,40)37-25-8-3-21(4-9-25)13-15-35-19-29(38)24-2-1-14-34-18-24/h1-12,14,16,18,20,29,35,37-38H,13,15,17,19H2/t29-/m0/s1.

What are the key properties of 4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 590.65 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12017004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).