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

C12H19FN2O3S — CID 104593925

IUPAC4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-9-7-11(13)3-4-12(9)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyZDLTYMPNFZHKHO-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.38
Rot. Bonds7

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

4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide (PubChem CID 104593925) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
PubChem CID104593925
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-9-7-11(13)3-4-12(9)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyZDLTYMPNFZHKHO-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

4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107328351
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
CID 107158198
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
2,5-difluoro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030725
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide (CID 104593925) is 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCNCC(C)O.
What is the InChIKey of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is ZDLTYMPNFZHKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9-7-11(13)3-4-12(9)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 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-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 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 104593925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).