N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide

C12H19FN2O2S — CID 114132436

IUPACN-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C12H19FN2O2S/c1-10-9-11(13)5-6-12(10)15-18(16,17)8-4-3-7-14-2/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyMXEONCBPUNTFFD-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.88
Rot. Bonds7

About N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide

N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 114132436) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID114132436
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C12H19FN2O2S/c1-10-9-11(13)5-6-12(10)15-18(16,17)8-4-3-7-14-2/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyMXEONCBPUNTFFD-UHFFFAOYSA-N
XLogP1.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802
N-(2,5-difluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 114141081
4-(methylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069515
N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106071793
N-(2-fluoro-6-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106083706
4-(ethylamino)-N-(4-fluoro-2-iodophenyl)butane-1-sulfonamide
CID 106071458
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
2-amino-N-(5-fluoro-2-methylphenyl)ethanesulfonamide
CID 16783174
3-(methylamino)-N-(3-methyl-4-pyridinyl)propane-1-sulfonamide
CID 106065507
N-(2,6-difluoro-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106074571
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 106057256

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide (CID 114132436) is N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1ccc(F)cc1C.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is MXEONCBPUNTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-10-9-11(13)5-6-12(10)15-18(16,17)8-4-3-7-14-2/h5-6,9,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide?
N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 114132436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).