2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

C18H22F2N2O3S — CID 12952461

IUPAC2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1cccc(F)c1)NCC(O)c1ccc(F)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22F2N2O3S/c1-12(5-6-13-3-2-4-15(19)9-13)22-11-17(23)14-7-8-16(20)18(10-14)26(21,24)25/h2-4,7-10,12,17,22-23H,5-6,11H2,1H3,(H2,21,24,25)
InChIKeyZJAZTGVLCHFICN-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.26
Rot. Bonds8

About 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (PubChem CID 12952461) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
PubChem CID12952461
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1cccc(F)c1)NCC(O)c1ccc(F)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22F2N2O3S/c1-12(5-6-13-3-2-4-15(19)9-13)22-11-17(23)14-7-8-16(20)18(10-14)26(21,24)25/h2-4,7-10,12,17,22-23H,5-6,11H2,1H3,(H2,21,24,25)
InChIKeyZJAZTGVLCHFICN-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
2-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4875268
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
CID 44522776
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 21426686
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-1-phenylmethanesulfonamide
CID 21426687
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2,5-dimethylbenzenesulfonamide
CID 56765476
(S)-3-(4-fluoro-2-tolylsulfonylamino)-1-phenyl-1-propanol
CID 97038599
(S)-1-phenyl-3-[m-(trifluoromethyl)phenylsulfonylamino]-1-propanol
CID 97038632
4-fluoro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-3-methylbenzenesulfonamide
CID 56765479
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl)benzenesulfonamide
CID 129884155
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135004079
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135070158

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (CID 12952461) is 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is CC(CCc1cccc(F)c1)NCC(O)c1ccc(F)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The InChIKey is ZJAZTGVLCHFICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-12(5-6-13-3-2-4-15(19)9-13)22-11-17(23)14-7-8-16(20)18(10-14)26(21,24)25/h2-4,7-10,12,17,22-23H,5-6,11H2,1H3,(H2,21,24,25).
What are the key properties of 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide has a molecular weight of 384.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is sourced from PubChem (CID 12952461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).