2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

C12H13BrF3NO3S — CID 106218435

IUPAC2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-7-4-8(6-18)5-9(10(7)13)21(19,20)17-11(2-3-11)12(14,15)16/h4-5,17-18H,2-3,6H2,1H3
InChIKeyVXQLSWJGLMGMNN-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.62
Rot. Bonds4

About 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (PubChem CID 106218435) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
PubChem CID106218435
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-7-4-8(6-18)5-9(10(7)13)21(19,20)17-11(2-3-11)12(14,15)16/h4-5,17-18H,2-3,6H2,1H3
InChIKeyVXQLSWJGLMGMNN-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(hydroxymethyl)-3-methyl-N-(1-methylcyclopentyl)benzenesulfonamide
CID 114363214
2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363296
5-(hydroxymethyl)-2,3-dimethyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486161
2-bromo-4-(methylaminomethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218751
4-bromo-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214877
2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363295
5-amino-3-bromo-2-fluoro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208595
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423616
2,4-difluoro-3-(hydroxymethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218443
4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide
CID 106217527
5-bromo-2-(ethylamino)-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
CID 106217981
2-bromo-N-(1-ethylcyclobutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365761

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (CID 106218435) is 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is Cc1cc(CO)cc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The InChIKey is VXQLSWJGLMGMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c1-7-4-8(6-18)5-9(10(7)13)21(19,20)17-11(2-3-11)12(14,15)16/h4-5,17-18H,2-3,6H2,1H3.
What are the key properties of 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide has a molecular weight of 388.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 106218435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).