(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol

C11H15BrN2O3S — CID 107213789

IUPAC(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
SMILESNc1cc(S(=O)(=O)N2CCC[C@H](O)C2)ccc1Br
InChIInChI=1S/C11H15BrN2O3S/c12-10-4-3-9(6-11(10)13)18(16,17)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7,13H2/t8-/m0/s1
InChIKeyQQRAIAVVBQMWMQ-QMMMGPOBSA-N
MW335.22 g/mol
LogP1.18
Rot. Bonds2

About (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol

(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol (PubChem CID 107213789) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
PubChem CID107213789
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
SMILESNc1cc(S(=O)(=O)N2CCC[C@H](O)C2)ccc1Br
InChIInChI=1S/C11H15BrN2O3S/c12-10-4-3-9(6-11(10)13)18(16,17)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7,13H2/t8-/m0/s1
InChIKeyQQRAIAVVBQMWMQ-QMMMGPOBSA-N
XLogP1.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.18
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

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
1-(4-amino-2,6-dibromophenyl)sulfonylpiperidin-3-ol
CID 43502745
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
1-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 43502770
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol (CID 107213789) is (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol is Nc1cc(S(=O)(=O)N2CCC[C@H](O)C2)ccc1Br.
What is the InChIKey of (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol?
The InChIKey is QQRAIAVVBQMWMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c12-10-4-3-9(6-11(10)13)18(16,17)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7,13H2/t8-/m0/s1.
What are the key properties of (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol?
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol has a molecular weight of 335.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 107213789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).