4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide

C16H19FN2O3S — CID 97116066

IUPAC4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESC[C@H](NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22)/t11-/m0/s1
InChIKeyBXCOLSXKMCPQMW-NSHDSACASA-N
MW338.40 g/mol
LogP1.82
Rot. Bonds6

About 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide

4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 97116066) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID97116066
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESC[C@H](NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22)/t11-/m0/s1
InChIKeyBXCOLSXKMCPQMW-NSHDSACASA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
CID 44522776
4-(3-{[Sec-butyl(methyl)amino]methyl}phenyl)-1-[(4-fluorophenyl)sulfonyl]piperidin-4-ol
CID 3238062
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide
CID 125436079
(2RS,5RS)-4-[5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butan-1-ol
CID 10135069
2-Fluoro-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzenesulfonamide
CID 12952430
2-Fluoro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952452
2-Fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952461
(RS)-2-(4-Fluoro-phenyl)-1-(4-hydroxymethyl-benzenesulfonyl)-pyrrolidine
CID 21706778
N-((4'-fluoro-5-(hydroxymethyl)biphenyl-3-yl)methyl)-N-(4-fluorobenzyl)-4-methylbenzenesulfonamide
CID 58531513
(2S,5S)-4-[5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butan-1-ol
CID 69596716
[4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 69694004

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide (CID 97116066) is 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide is C[C@H](NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is BXCOLSXKMCPQMW-NSHDSACASA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 338.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 97116066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).