(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol

C10H13BrN2O3S — CID 107212123

IUPAC(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C10H13BrN2O3S/c11-7-1-2-9(12)10(5-7)17(15,16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2/t8-/m0/s1
InChIKeyLHWLTFKXETWGAR-QMMMGPOBSA-N
MW321.20 g/mol
LogP0.79
Rot. Bonds2

About (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol

(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol (PubChem CID 107212123) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
PubChem CID107212123
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C10H13BrN2O3S/c11-7-1-2-9(12)10(5-7)17(15,16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2/t8-/m0/s1
InChIKeyLHWLTFKXETWGAR-QMMMGPOBSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.79
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-(2-amino-5-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895330
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
CID 60986322
(3R)-1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 66820212
1-(2-amino-5-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168219
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
1-(2,5-dibromophenyl)sulfonylpiperidin-4-ol
CID 43394309
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
CID 54888558
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol (CID 107212123) is (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol is Nc1ccc(Br)cc1S(=O)(=O)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is LHWLTFKXETWGAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c11-7-1-2-9(12)10(5-7)17(15,16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2/t8-/m0/s1.
What are the key properties of (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol?
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 321.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 107212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).