5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide

C12H19F2N3O2S — CID 65020831

IUPAC5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C12H19F2N3O2S/c1-17(2)6-4-3-5-16-20(18,19)11-8-9(15)7-10(13)12(11)14/h7-8,16H,3-6,15H2,1-2H3
InChIKeyUPJDRAIOOHQVPT-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.17
Rot. Bonds7

About 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide

5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide (PubChem CID 65020831) has the molecular formula C12H19F2N3O2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
PubChem CID65020831
Molecular FormulaC12H19F2N3O2S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C12H19F2N3O2S/c1-17(2)6-4-3-5-16-20(18,19)11-8-9(15)7-10(13)12(11)14/h7-8,16H,3-6,15H2,1-2H3
InChIKeyUPJDRAIOOHQVPT-UHFFFAOYSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.17
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-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439
5-amino-N-but-3-ynyl-2,3-difluorobenzenesulfonamide
CID 65022706
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
5-amino-2-fluoro-3-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 80646485
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
5-amino-3-chloro-2-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333254
1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
CID 61016451
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850
2-amino-5-bromo-N-[4-(dimethylamino)butyl]pyridine-3-sulfonamide
CID 62156630

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide (CID 65020831) is 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide is CN(C)CCCCNS(=O)(=O)c1cc(N)cc(F)c1F.
What is the InChIKey of 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide?
The InChIKey is UPJDRAIOOHQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-17(2)6-4-3-5-16-20(18,19)11-8-9(15)7-10(13)12(11)14/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide?
5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide has a molecular weight of 307.37 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 65020831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).