N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide

C13H19FN2O2S — CID 43598658

IUPACN-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNC2CC2)cc1F
InChIInChI=1S/C13H19FN2O2S/c1-10-3-6-12(9-13(10)14)19(17,18)16-8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3
InChIKeySJMVONWOSCRODS-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.55
Rot. Bonds7

About N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide

N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 43598658) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID43598658
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC NameN-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNC2CC2)cc1F
InChIInChI=1S/C13H19FN2O2S/c1-10-3-6-12(9-13(10)14)19(17,18)16-8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3
InChIKeySJMVONWOSCRODS-UHFFFAOYSA-N
XLogP1.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.55
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-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-[3-(cyclopropylamino)propyl]-4-ethylbenzenesulfonamide
CID 43598649
5-chloro-N-[3-(cyclopropylamino)propyl]-2-methylbenzenesulfonamide
CID 43598652
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
3-fluoro-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545307
3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
CID 39632696
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
N-[2-(cyclopropylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328278
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide (CID 43598658) is N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNC2CC2)cc1F.
What is the InChIKey of N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is SJMVONWOSCRODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-10-3-6-12(9-13(10)14)19(17,18)16-8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3.
What are the key properties of N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide?
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 286.37 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 43598658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).