4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide

C24H27FN2O6S — CID 70034937

IUPAC4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide
SMILESC[C@H](O)C(N[C@H](CO)Cc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)Oc1ccccc1
InChIInChI=1S/C24H27FN2O6S/c1-16(29)24(33-20-5-3-2-4-6-20)26-19(15-28)13-17-7-12-23(30)22(14-17)27-34(31,32)21-10-8-18(25)9-11-21/h2-12,14,16,19,24,26-30H,13,15H2,1H3/t16-,19-,24?/m0/s1
InChIKeyHVAXGGCUJXNJEE-OZLDRJBTSA-N
MW490.55 g/mol
LogP2.61
Rot. Bonds11

About 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide

4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide (PubChem CID 70034937) has the molecular formula C24H27FN2O6S and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide
PubChem CID70034937
Molecular FormulaC24H27FN2O6S
Molecular Weight490.55 g/mol
Exact Mass490.16
IUPAC Name4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide
SMILESC[C@H](O)C(N[C@H](CO)Cc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)Oc1ccccc1
InChIInChI=1S/C24H27FN2O6S/c1-16(29)24(33-20-5-3-2-4-6-20)26-19(15-28)13-17-7-12-23(30)22(14-17)27-34(31,32)21-10-8-18(25)9-11-21/h2-12,14,16,19,24,26-30H,13,15H2,1H3/t16-,19-,24?/m0/s1
InChIKeyHVAXGGCUJXNJEE-OZLDRJBTSA-N
XLogP2.61
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide
CID 91026944
N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70144041
N-(5-benzyl-2-hydroxyphenyl)-4-cyclopentyloxybenzenesulfonamide
CID 146146612
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-fluoro-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53277912
N-(2-butan-2-ylphenyl)-4-fluorobenzenesulfonamide
CID 4678520
2-[1-[[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]amino]propyl]phenol
CID 154797670
N-(5-fluoro-2-hydroxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 169422831
2-[1-(4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260594
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-butan-2-yl-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 51170211
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide (CID 70034937) is 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide is C[C@H](O)C(N[C@H](CO)Cc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)Oc1ccccc1.
What is the InChIKey of 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide?
The InChIKey is HVAXGGCUJXNJEE-OZLDRJBTSA-N. The full InChI is InChI=1S/C24H27FN2O6S/c1-16(29)24(33-20-5-3-2-4-6-20)26-19(15-28)13-17-7-12-23(30)22(14-17)27-34(31,32)21-10-8-18(25)9-11-21/h2-12,14,16,19,24,26-30H,13,15H2,1H3/t16-,19-,24?/m0/s1.
What are the key properties of 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide?
4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).