N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide

C12H19FN2O3S — CID 63359491

IUPACN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ccc(CN)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-18-5-2-6-19(16,17)15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,8-9,14H2,1H3
InChIKeyLUMMTVGNVYKDOJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.74
Rot. Bonds8

About N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63359491) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide
PubChem CID63359491
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ccc(CN)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-18-5-2-6-19(16,17)15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,8-9,14H2,1H3
InChIKeyLUMMTVGNVYKDOJ-UHFFFAOYSA-N
XLogP0.74
TPSA81.42 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 ≤ 50.74
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-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82840107
[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylbenzenesulfonamide
CID 63359101
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
ethyl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
CID 114461411
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 63359408
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
CID 64696756
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 43588490
N-[(3-hydroxyphenyl)methyl]-3-methoxypropane-1-sulfonamide
CID 63290144
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110409686

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide (CID 63359491) is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCc1ccc(CN)cc1F.
What is the InChIKey of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is LUMMTVGNVYKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-18-5-2-6-19(16,17)15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,8-9,14H2,1H3.
What are the key properties of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide?
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 290.36 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63359491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).