N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide

C12H19FN2O3S — CID 106071793

IUPACN-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(OC)ccc1F
InChIInChI=1S/C12H19FN2O3S/c1-14-7-3-4-8-19(16,17)15-12-9-10(18-2)5-6-11(12)13/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyXPTNZKLTRKZOQH-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.58
Rot. Bonds8

About N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide

N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 106071793) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID106071793
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC NameN-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(OC)ccc1F
InChIInChI=1S/C12H19FN2O3S/c1-14-7-3-4-8-19(16,17)15-12-9-10(18-2)5-6-11(12)13/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyXPTNZKLTRKZOQH-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106071794
N-(2,5-difluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 114141081
2-(cyclopropylamino)-N-(2-fluoro-5-methoxyphenyl)ethanesulfonamide
CID 106071796
N-(4-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106086490
N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 114132436
2-fluoro-5-methoxy-N-(methylsulfonimidoyl)aniline
CID 164657275
N-(4-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 114138792
4-(methylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069515
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106057660
4-methoxy-2-(pentylsulfonylamino)benzenesulfonamide
CID 119051423
N-[2-(2-methoxyethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
CID 106087001
N-(4-bromo-2,6-difluorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106066644

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide (CID 106071793) is N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1cc(OC)ccc1F.
What is the InChIKey of N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is XPTNZKLTRKZOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-14-7-3-4-8-19(16,17)15-12-9-10(18-2)5-6-11(12)13/h5-6,9,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106071793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).