4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide

C14H23FN2O2S2 — CID 106079623

IUPAC4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CSC)ccc1F
InChIInChI=1S/C14H23FN2O2S2/c1-4-7-16-9-12-8-13(5-6-14(12)15)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3
InChIKeyHIFZQPWFOMZDHB-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.36
Rot. Bonds9

About 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide

4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106079623) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106079623
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Name4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CSC)ccc1F
InChIInChI=1S/C14H23FN2O2S2/c1-4-7-16-9-12-8-13(5-6-14(12)15)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3
InChIKeyHIFZQPWFOMZDHB-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.36
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

4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079573
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106079700
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
N-(1-ethylsulfanylpropan-2-yl)-2-(propylaminomethyl)benzenesulfonamide
CID 106083415
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide (CID 106079623) is 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(S(=O)(=O)NC(C)CSC)ccc1F.
What is the InChIKey of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is HIFZQPWFOMZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-4-7-16-9-12-8-13(5-6-14(12)15)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3.
What are the key properties of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 334.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106079623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).