N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide

C13H21N3O3S — CID 124946133

IUPACN-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1
InChIInChI=1S/C13H21N3O3S/c1-2-9-20(18,19)15-10-13(17)6-8-16(11-13)12-5-3-4-7-14-12/h3-5,7,15,17H,2,6,8-11H2,1H3/t13-/m1/s1
InChIKeyBWBDQEIQUFCVQT-CYBMUJFWSA-N
MW299.40 g/mol
LogP0.35
Rot. Bonds6

About N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide

N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide (PubChem CID 124946133) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide
PubChem CID124946133
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1
InChIInChI=1S/C13H21N3O3S/c1-2-9-20(18,19)15-10-13(17)6-8-16(11-13)12-5-3-4-7-14-12/h3-5,7,15,17H,2,6,8-11H2,1H3/t13-/m1/s1
InChIKeyBWBDQEIQUFCVQT-CYBMUJFWSA-N
XLogP0.35
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide (CID 124946133) is N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is BWBDQEIQUFCVQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-9-20(18,19)15-10-13(17)6-8-16(11-13)12-5-3-4-7-14-12/h3-5,7,15,17H,2,6,8-11H2,1H3/t13-/m1/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide?
N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 124946133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).