3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide

C10H15FN2O4S2 — CID 61126580

IUPAC3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O4S2/c1-18(14,15)6-2-5-13-19(16,17)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyBVGQLBXOEAOVMK-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.12
Rot. Bonds6

About 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide

3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide (PubChem CID 61126580) has the molecular formula C10H15FN2O4S2 and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
PubChem CID61126580
Molecular FormulaC10H15FN2O4S2
Molecular Weight310.37 g/mol
Exact Mass310.05
IUPAC Name3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O4S2/c1-18(14,15)6-2-5-13-19(16,17)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyBVGQLBXOEAOVMK-UHFFFAOYSA-N
XLogP0.12
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-fluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 114145999
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47298915
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
3-amino-4-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333265
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
3-amino-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 29269508

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide (CID 61126580) is 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The InChIKey is BVGQLBXOEAOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O4S2/c1-18(14,15)6-2-5-13-19(16,17)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide?
3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide has a molecular weight of 310.37 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide is sourced from PubChem (CID 61126580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).