3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide

C10H14ClFN2O3S — CID 81457810

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C10H14ClFN2O3S/c1-17-3-2-14-18(15,16)8-4-7(6-13)10(11)9(12)5-8/h4-5,14H,2-3,6,13H2,1H3
InChIKeyGERLPWFMWZDNEA-UHFFFAOYSA-N
MW296.75 g/mol
LogP0.86
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 81457810) has the molecular formula C10H14ClFN2O3S and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID81457810
Molecular FormulaC10H14ClFN2O3S
Molecular Weight296.75 g/mol
Exact Mass296.04
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C10H14ClFN2O3S/c1-17-3-2-14-18(15,16)8-4-7(6-13)10(11)9(12)5-8/h4-5,14H,2-3,6,13H2,1H3
InChIKeyGERLPWFMWZDNEA-UHFFFAOYSA-N
XLogP0.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 50.86
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

3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 81457692
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031569
4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide (CID 81457810) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is GERLPWFMWZDNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN2O3S/c1-17-3-2-14-18(15,16)8-4-7(6-13)10(11)9(12)5-8/h4-5,14H,2-3,6,13H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 296.75 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 81457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).