1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol

C13H19BrN2O3S — CID 114380091

IUPAC1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C13H19BrN2O3S/c1-8-12(15)5-11(14)6-13(8)20(18,19)16-4-3-10(7-16)9(2)17/h5-6,9-10,17H,3-4,7,15H2,1-2H3
InChIKeyOOKLLMLOUZYLAP-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.73
Rot. Bonds3

About 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol

1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 114380091) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID114380091
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C13H19BrN2O3S/c1-8-12(15)5-11(14)6-13(8)20(18,19)16-4-3-10(7-16)9(2)17/h5-6,9-10,17H,3-4,7,15H2,1-2H3
InChIKeyOOKLLMLOUZYLAP-UHFFFAOYSA-N
XLogP1.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.73
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-[1-(2-amino-4,6-dibromophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964810
1-[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964793
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
1-[1-(5-amino-2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835228
1-[1-(3-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964796
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 115964792
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 103990791
1-[1-[(5-bromo-2-hydrazinyl-3-pyridinyl)sulfonyl]piperidin-4-yl]ethanol
CID 106836374

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 114380091) is 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol is Cc1c(N)cc(Br)cc1S(=O)(=O)N1CCC(C(C)O)C1.
What is the InChIKey of 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is OOKLLMLOUZYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-8-12(15)5-11(14)6-13(8)20(18,19)16-4-3-10(7-16)9(2)17/h5-6,9-10,17H,3-4,7,15H2,1-2H3.
What are the key properties of 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol?
1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 363.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).