3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide

C14H15FN2O3S — CID 61138250

IUPAC3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H15FN2O3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9,16H2,1H3
InChIKeyCAKRYWDKQMEWBX-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide

3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 61138250) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID61138250
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H15FN2O3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9,16H2,1H3
InChIKeyCAKRYWDKQMEWBX-UHFFFAOYSA-N
XLogP1.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156
3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 61422118
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842225
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61105388
methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61141111

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 61138250) is 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is CAKRYWDKQMEWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9,16H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 61138250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).