(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol

C12H17BrN2O3S — CID 107213869

IUPAC(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-4-2-3-9(16)7-15/h5-6,9,16H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyBTCOXFROGCOZFG-VIFPVBQESA-N
MW349.25 g/mol
LogP1.49
Rot. Bonds2

About (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol

(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 107213869) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID107213869
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-4-2-3-9(16)7-15/h5-6,9,16H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyBTCOXFROGCOZFG-VIFPVBQESA-N
XLogP1.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
(3S)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213866
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211984
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
1-(3-amino-5-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 114378875
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
1-(4-amino-2,6-dibromophenyl)sulfonylpiperidin-3-ol
CID 43502745
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol (CID 107213869) is (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is BTCOXFROGCOZFG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-4-2-3-9(16)7-15/h5-6,9,16H,2-4,7,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol?
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 349.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 107213869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).