3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide

C12H19FN2O3S — CID 104594019

IUPAC3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNCC(C)O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-9-3-4-11(7-12(9)13)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyPBTHPDCCNIKNSY-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.38
Rot. Bonds7

About 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide

3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 104594019) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
PubChem CID104594019
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNCC(C)O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-9-3-4-11(7-12(9)13)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyPBTHPDCCNIKNSY-UHFFFAOYSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-hydroxypropylamino)ethylsulfamoyl]-2-methylbenzamide
CID 104593933
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107328351
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[2-(2-hydroxypropylamino)ethyl]-4-propylbenzenesulfonamide
CID 104594124
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide (CID 104594019) is 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNCC(C)O)cc1F.
What is the InChIKey of 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is PBTHPDCCNIKNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9-3-4-11(7-12(9)13)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3.
What are the key properties of 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 104594019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).