2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide

C13H21FN2O2S — CID 79189875

IUPAC2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C13H21FN2O2S/c1-4-7-16-19(17,18)13-6-5-11(8-12(13)14)9-15-10(2)3/h5-6,8,10,15-16H,4,7,9H2,1-3H3
InChIKeyIKAGNRDWSZFEPF-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.01
Rot. Bonds7

About 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide

2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide (PubChem CID 79189875) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
PubChem CID79189875
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C13H21FN2O2S/c1-4-7-16-19(17,18)13-6-5-11(8-12(13)14)9-15-10(2)3/h5-6,8,10,15-16H,4,7,9H2,1-3H3
InChIKeyIKAGNRDWSZFEPF-UHFFFAOYSA-N
XLogP2.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982
2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085387
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
2-fluoro-N-(2-methoxypropyl)-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102701408
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
CID 3315110
N-butan-2-yl-2-methoxy-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102704456
N-(2,2-difluoroethyl)-2-ethyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 115409231

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide?
The IUPAC name of 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide (CID 79189875) is 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(CNC(C)C)cc1F.
What is the InChIKey of 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide?
The InChIKey is IKAGNRDWSZFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-4-7-16-19(17,18)13-6-5-11(8-12(13)14)9-15-10(2)3/h5-6,8,10,15-16H,4,7,9H2,1-3H3.
What are the key properties of 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide?
2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 79189875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).