5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide

C13H20ClN3O4S — CID 164642649

IUPAC5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@H]1CCOC1)c1cnc(NCCCO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O4S/c14-12-6-11(8-16-13(12)15-3-1-4-18)22(19,20)17-7-10-2-5-21-9-10/h6,8,10,17-18H,1-5,7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyPQQIAAOITTXRJT-SNVBAGLBSA-N
MW349.84 g/mol
LogP0.84
Rot. Bonds8

About 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide

5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide (PubChem CID 164642649) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide
PubChem CID164642649
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@H]1CCOC1)c1cnc(NCCCO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O4S/c14-12-6-11(8-16-13(12)15-3-1-4-18)22(19,20)17-7-10-2-5-21-9-10/h6,8,10,17-18H,1-5,7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyPQQIAAOITTXRJT-SNVBAGLBSA-N
XLogP0.84
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide (CID 164642649) is 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide is O=S(=O)(NC[C@H]1CCOC1)c1cnc(NCCCO)c(Cl)c1.
What is the InChIKey of 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is PQQIAAOITTXRJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20ClN3O4S/c14-12-6-11(8-16-13(12)15-3-1-4-18)22(19,20)17-7-10-2-5-21-9-10/h6,8,10,17-18H,1-5,7,9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide?
5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 349.84 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-hydroxypropylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 164642649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).