5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide

C12H20FN3O2S — CID 79896277

IUPAC5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H20FN3O2S/c1-9-11(13)7-10(14)8-12(9)19(17,18)15-5-4-6-16(2)3/h7-8,15H,4-6,14H2,1-3H3
InChIKeyMKUYVRIQEDELLB-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.95
Rot. Bonds6

About 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide

5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 79896277) has the molecular formula C12H20FN3O2S and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID79896277
Molecular FormulaC12H20FN3O2S
Molecular Weight289.38 g/mol
Exact Mass289.13
IUPAC Name5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H20FN3O2S/c1-9-11(13)7-10(14)8-12(9)19(17,18)15-5-4-6-16(2)3/h7-8,15H,4-6,14H2,1-3H3
InChIKeyMKUYVRIQEDELLB-UHFFFAOYSA-N
XLogP0.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
CID 65020831
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
CID 61016451
5-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-2-methylbenzenesulfonamide
CID 105413622
5-amino-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79897066

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide (CID 79896277) is 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is MKUYVRIQEDELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O2S/c1-9-11(13)7-10(14)8-12(9)19(17,18)15-5-4-6-16(2)3/h7-8,15H,4-6,14H2,1-3H3.
What are the key properties of 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide?
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 289.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 79896277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).