1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

C12H13BrF3NO3S — CID 134361933

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-8-6-9(2-3-10(8)13)21(19,20)17-5-4-11(18,7-17)12(14,15)16/h2-3,6,18H,4-5,7H2,1H3
InChIKeyPFJRNMPQTOBGQN-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 134361933) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID134361933
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C12H13BrF3NO3S/c1-8-6-9(2-3-10(8)13)21(19,20)17-5-4-11(18,7-17)12(14,15)16/h2-3,6,18H,4-5,7H2,1H3
InChIKeyPFJRNMPQTOBGQN-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-(trifluoromethyl)piperidin-4-ol
CID 71906767
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
(3R)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97239536
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
4-bromo-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214877
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (CID 134361933) is 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is Cc1cc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is PFJRNMPQTOBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c1-8-6-9(2-3-10(8)13)21(19,20)17-5-4-11(18,7-17)12(14,15)16/h2-3,6,18H,4-5,7H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 388.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134361933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).