N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide

C18H20FN3O4S — CID 70687348

IUPACN-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H20FN3O4S/c19-16-6-2-4-8-18(16)27(24,25)22-10-9-21-12-15(23)13-26-17-7-3-1-5-14(17)11-20/h1-8,15,21-23H,9-10,12-13H2/t15-/m0/s1
InChIKeyDORAZZVUKABQAL-HNNXBMFYSA-N
MW393.44 g/mol
LogP1.01
Rot. Bonds10

About N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide

N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide (PubChem CID 70687348) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide
PubChem CID70687348
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H20FN3O4S/c19-16-6-2-4-8-18(16)27(24,25)22-10-9-21-12-15(23)13-26-17-7-3-1-5-14(17)11-20/h1-8,15,21-23H,9-10,12-13H2/t15-/m0/s1
InChIKeyDORAZZVUKABQAL-HNNXBMFYSA-N
XLogP1.01
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,4R)-1-(2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300799
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 4847261
4-[2-hydroxy-3-(methylamino)propoxy]-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 145959974
3-fluoro-N-[1-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145964694
4-fluoro-N-[1-[2-hydroxy-3-(2-phenylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145966199
4-fluoro-N-[1-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145978146
2-[4-[3-(2-Fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile;oxalic acid
CID 16248054
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide
CID 13030957
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate
CID 118725267
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate
CID 118725268
N-[2-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 178298026
1-(2-Fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4797521

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide (CID 70687348) is N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide is N#Cc1ccccc1OC[C@@H](O)CNCCNS(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is DORAZZVUKABQAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-16-6-2-4-8-18(16)27(24,25)22-10-9-21-12-15(23)13-26-17-7-3-1-5-14(17)11-20/h1-8,15,21-23H,9-10,12-13H2/t15-/m0/s1.
What are the key properties of N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide?
N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 70687348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).