3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

C12H19N3O3S — CID 112624246

IUPAC3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCC(O)C1CCN(c2cc(N)cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H19N3O3S/c1-8(16)9-2-3-15(7-9)11-4-10(13)5-12(6-11)19(14,17)18/h4-6,8-9,16H,2-3,7,13H2,1H3,(H2,14,17,18)
InChIKeyIVKGTHMEUDELFY-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.12
Rot. Bonds3

About 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 112624246) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID112624246
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCC(O)C1CCN(c2cc(N)cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H19N3O3S/c1-8(16)9-2-3-15(7-9)11-4-10(13)5-12(6-11)19(14,17)18/h4-6,8-9,16H,2-3,7,13H2,1H3,(H2,14,17,18)
InChIKeyIVKGTHMEUDELFY-UHFFFAOYSA-N
XLogP0.12
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627958
3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
CID 61440515
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
1-(3-amino-5-sulfamoylphenyl)piperidine-3-carboxamide
CID 60988108
3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide
CID 79919032
1-[1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]ethanol
CID 115966647
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
N-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115966637
3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide
CID 61419235
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942840
3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 133363027
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 112624246) is 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is CC(O)C1CCN(c2cc(N)cc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is IVKGTHMEUDELFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(16)9-2-3-15(7-9)11-4-10(13)5-12(6-11)19(14,17)18/h4-6,8-9,16H,2-3,7,13H2,1H3,(H2,14,17,18).
What are the key properties of 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 112624246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).