N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide

C14H22F2N2O2S — CID 105120214

IUPACN-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(CNCCC)cc(F)c1F
InChIInChI=1S/C14H22F2N2O2S/c1-3-5-7-18-21(19,20)13-9-11(10-17-6-4-2)8-12(15)14(13)16/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyNVQAELVCVYTLLK-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.54
Rot. Bonds9

About N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide

N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide (PubChem CID 105120214) has the molecular formula C14H22F2N2O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
PubChem CID105120214
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC NameN-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(CNCCC)cc(F)c1F
InChIInChI=1S/C14H22F2N2O2S/c1-3-5-7-18-21(19,20)13-9-11(10-17-6-4-2)8-12(15)14(13)16/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyNVQAELVCVYTLLK-UHFFFAOYSA-N
XLogP2.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.54
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

5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
CID 105120221
2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120228
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
5-(ethylaminomethyl)-2,3-difluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102701500
N-(2,2-dimethylbutyl)-2,3-difluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466290
5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105120231
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
N-cyclobutyl-5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105121638
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide (CID 105120214) is N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide is CCCCNS(=O)(=O)c1cc(CNCCC)cc(F)c1F.
What is the InChIKey of N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide?
The InChIKey is NVQAELVCVYTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-3-5-7-18-21(19,20)13-9-11(10-17-6-4-2)8-12(15)14(13)16/h8-9,17-18H,3-7,10H2,1-2H3.
What are the key properties of N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide?
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 105120214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).