ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide

C21H23FN2O3S — CID 90485102

IUPACethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
SMILESCCO.Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H17FN2O2S.C2H6O/c1-14-2-5-17(20)13-19(14)25(23,24)22-18-6-3-15(4-7-18)12-16-8-10-21-11-9-16;1-2-3/h2-11,13,22H,12H2,1H3;3H,2H2,1H3
InChIKeyOBTICKJDKCJBNX-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.92
Rot. Bonds5

About ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide

ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 90485102) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
PubChem CID90485102
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Nameethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
SMILESCCO.Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H17FN2O2S.C2H6O/c1-14-2-5-17(20)13-19(14)25(23,24)22-18-6-3-15(4-7-18)12-16-8-10-21-11-9-16;1-2-3/h2-11,13,22H,12H2,1H3;3H,2H2,1H3
InChIKeyOBTICKJDKCJBNX-UHFFFAOYSA-N
XLogP3.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
5-fluoro-2-methyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 3600793
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
N-(3-amino-4-ethylphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43551076
2,5-difluoro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64792667
5-fluoro-2-methyl-N-(3-methyl-4-pyridinyl)benzenesulfonamide
CID 86768448
5-amino-N-(4-ethylphenyl)-2-methylbenzenesulfonamide
CID 29285974
N-[4-(pyridin-4-ylmethyl)phenyl]methanesulfonamide
CID 56920768
N-(3,5-dichloro-4-hydroxyphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 82880647
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 121032523
N-(3-fluorophenyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106060591

Frequently Asked Questions

What is the IUPAC name of ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide (CID 90485102) is ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide is CCO.Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is OBTICKJDKCJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S.C2H6O/c1-14-2-5-17(20)13-19(14)25(23,24)22-18-6-3-15(4-7-18)12-16-8-10-21-11-9-16;1-2-3/h2-11,13,22H,12H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide?
ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 402.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90485102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).