2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide

C12H13BrF3NO3S — CID 134367304

IUPAC2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CC(O)(C(F)(F)F)C2)c1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-7-3-2-4-9(10(7)13)21(19,20)17-8-5-11(18,6-8)12(14,15)16/h2-4,8,17-18H,5-6H2,1H3
InChIKeyFULQXFIXCMFCCL-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.49
Rot. Bonds3

About 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide

2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide (PubChem CID 134367304) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide
PubChem CID134367304
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CC(O)(C(F)(F)F)C2)c1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-7-3-2-4-9(10(7)13)21(19,20)17-8-5-11(18,6-8)12(14,15)16/h2-4,8,17-18H,5-6H2,1H3
InChIKeyFULQXFIXCMFCCL-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide (CID 134367304) is 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2CC(O)(C(F)(F)F)C2)c1Br.
What is the InChIKey of 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide?
The InChIKey is FULQXFIXCMFCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c1-7-3-2-4-9(10(7)13)21(19,20)17-8-5-11(18,6-8)12(14,15)16/h2-4,8,17-18H,5-6H2,1H3.
What are the key properties of 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide?
2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide has a molecular weight of 388.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 134367304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).