2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide

C12H17BrF2N2O2S — CID 115409236

IUPAC2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCC(F)F)c(Br)c1
InChIInChI=1S/C12H17BrF2N2O2S/c1-2-5-16-7-9-3-4-11(10(13)6-9)20(18,19)17-8-12(14)15/h3-4,6,12,16-17H,2,5,7-8H2,1H3
InChIKeyJQPRSGOCJZZKEK-UHFFFAOYSA-N
MW371.25 g/mol
LogP2.49
Rot. Bonds8

About 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide

2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide (PubChem CID 115409236) has the molecular formula C12H17BrF2N2O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
PubChem CID115409236
Molecular FormulaC12H17BrF2N2O2S
Molecular Weight371.25 g/mol
Exact Mass370.02
IUPAC Name2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCC(F)F)c(Br)c1
InChIInChI=1S/C12H17BrF2N2O2S/c1-2-5-16-7-9-3-4-11(10(13)6-9)20(18,19)17-8-12(14)15/h3-4,6,12,16-17H,2,5,7-8H2,1H3
InChIKeyJQPRSGOCJZZKEK-UHFFFAOYSA-N
XLogP2.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 52.49
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

2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-N-(2,2-difluoroethyl)-4-fluorobenzenesulfonamide
CID 79090264
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 115409199
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086331
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
CID 115409045
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
N-(2,2-difluoroethyl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 102704669
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729
N-(2,2-difluoroethyl)-2-ethyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 115409231

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide (CID 115409236) is 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)NCC(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide?
The InChIKey is JQPRSGOCJZZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N2O2S/c1-2-5-16-7-9-3-4-11(10(13)6-9)20(18,19)17-8-12(14)15/h3-4,6,12,16-17H,2,5,7-8H2,1H3.
What are the key properties of 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide?
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide has a molecular weight of 371.25 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 115409236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).