N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide

C12H17FN2O2S — CID 55100399

IUPACN-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNC2CC2)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-9-2-5-11(8-12(9)13)18(16,17)15-7-6-14-10-3-4-10/h2,5,8,10,14-15H,3-4,6-7H2,1H3
InChIKeyFJSWTWBTFZRUKQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.16
Rot. Bonds6

About N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide

N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 55100399) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID55100399
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC NameN-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNC2CC2)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-9-2-5-11(8-12(9)13)18(16,17)15-7-6-14-10-3-4-10/h2,5,8,10,14-15H,3-4,6-7H2,1H3
InChIKeyFJSWTWBTFZRUKQ-UHFFFAOYSA-N
XLogP1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.16
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-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
N-[2-(cyclopropylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328278
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
3-fluoro-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545307
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
N-[2-(cyclopropylamino)ethyl]-5-fluoropyridine-3-sulfonamide
CID 62664626
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 119987331
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide (CID 55100399) is N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNC2CC2)cc1F.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is FJSWTWBTFZRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-9-2-5-11(8-12(9)13)18(16,17)15-7-6-14-10-3-4-10/h2,5,8,10,14-15H,3-4,6-7H2,1H3.
What are the key properties of N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide?
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 272.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 55100399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).