N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide

C13H21FN2O2S — CID 106018387

IUPACN-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1cccc(F)c1C
InChIInChI=1S/C13H21FN2O2S/c1-3-8-15-9-5-10-19(17,18)16-13-7-4-6-12(14)11(13)2/h4,6-7,15-16H,3,5,8-10H2,1-2H3
InChIKeyMSGFVWDKTISYSI-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.27
Rot. Bonds8

About N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide

N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide (PubChem CID 106018387) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
PubChem CID106018387
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC NameN-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1cccc(F)c1C
InChIInChI=1S/C13H21FN2O2S/c1-3-8-15-9-5-10-19(17,18)16-13-7-4-6-12(14)11(13)2/h4,6-7,15-16H,3,5,8-10H2,1-2H3
InChIKeyMSGFVWDKTISYSI-UHFFFAOYSA-N
XLogP2.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.27
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

N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
3-(propylamino)-N-(2-propylphenyl)propane-1-sulfonamide
CID 106003440
N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide
CID 106057856
3-(propylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propane-1-sulfonamide
CID 106057677
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2-fluorophenyl)propane-1-sulfonamide
CID 60640812
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
N-[2-(methoxymethyl)phenyl]-4-(propylamino)butane-1-sulfonamide
CID 106003226
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide (CID 106018387) is N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)Nc1cccc(F)c1C.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide?
The InChIKey is MSGFVWDKTISYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-3-8-15-9-5-10-19(17,18)16-13-7-4-6-12(14)11(13)2/h4,6-7,15-16H,3,5,8-10H2,1-2H3.
What are the key properties of N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide?
N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106018387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).