1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol

C13H18BrNO3S — CID 103896903

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-5-6-15(8-12(9)16)19(17,18)13-7-11(14)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeyUSZDKIKSRRJRMH-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.15
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol

1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol (PubChem CID 103896903) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
PubChem CID103896903
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-5-6-15(8-12(9)16)19(17,18)13-7-11(14)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeyUSZDKIKSRRJRMH-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-4-methylpiperidin-3-ol
CID 103896892
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-ol
CID 103896846
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
CID 107212123
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol (CID 103896903) is 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol is Cc1ccc(Br)cc1S(=O)(=O)N1CCC(C)C(O)C1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The InChIKey is USZDKIKSRRJRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9-5-6-15(8-12(9)16)19(17,18)13-7-11(14)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol has a molecular weight of 348.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol is sourced from PubChem (CID 103896903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).