2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide

C12H13BrFNO3S — CID 162523936

IUPAC2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2CC2)c1Br
InChIInChI=1S/C12H13BrFNO3S/c1-15(2)19(17,18)9-6-5-8(14)10(11(9)13)12(16)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyUIMRPHADUUKLGT-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.43
Rot. Bonds4

About 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide

2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide (PubChem CID 162523936) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide
PubChem CID162523936
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2CC2)c1Br
InChIInChI=1S/C12H13BrFNO3S/c1-15(2)19(17,18)9-6-5-8(14)10(11(9)13)12(16)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyUIMRPHADUUKLGT-UHFFFAOYSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide (CID 162523936) is 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2CC2)c1Br.
What is the InChIKey of 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide?
The InChIKey is UIMRPHADUUKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c1-15(2)19(17,18)9-6-5-8(14)10(11(9)13)12(16)7-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide?
2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide has a molecular weight of 350.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 162523936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).