3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

C10H15FN2O3S — CID 116791454

IUPAC3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCO)cc1F
InChIInChI=1S/C10H15FN2O3S/c1-7-9(11)5-8(6-10(7)12)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4,12H2,1H3
InChIKeyVVTJABPAIPBMKJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.38
Rot. Bonds5

About 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 116791454) has the molecular formula C10H15FN2O3S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID116791454
Molecular FormulaC10H15FN2O3S
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCO)cc1F
InChIInChI=1S/C10H15FN2O3S/c1-7-9(11)5-8(6-10(7)12)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4,12H2,1H3
InChIKeyVVTJABPAIPBMKJ-UHFFFAOYSA-N
XLogP0.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-ethylacetamide
CID 116791519
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 116791454) is 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCCO)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is VVTJABPAIPBMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O3S/c1-7-9(11)5-8(6-10(7)12)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4,12H2,1H3.
What are the key properties of 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 262.31 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).