N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide

C13H23N3O2S — CID 106083583

IUPACN-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCc1ccncc1C
InChIInChI=1S/C13H23N3O2S/c1-4-6-14-9-12(3)19(17,18)16-10-13-5-7-15-8-11(13)2/h5,7-8,12,14,16H,4,6,9-10H2,1-3H3
InChIKeyJMCQKFFGQSGYHA-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.20
Rot. Bonds8

About N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide

N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide (PubChem CID 106083583) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide
PubChem CID106083583
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCc1ccncc1C
InChIInChI=1S/C13H23N3O2S/c1-4-6-14-9-12(3)19(17,18)16-10-13-5-7-15-8-11(13)2/h5,7-8,12,14,16H,4,6,9-10H2,1-3H3
InChIKeyJMCQKFFGQSGYHA-UHFFFAOYSA-N
XLogP1.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-N-[(3-methyl-4-pyridinyl)methyl]propane-2-sulfonamide
CID 114142279
1-(propylamino)-N-(pyrimidin-4-ylmethyl)propane-2-sulfonamide
CID 106092643
N-[(3-methyl-4-pyridinyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 114701089
N-[(2-methoxy-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106062082
4-(ethylamino)-N-[(3-methyl-4-pyridinyl)methyl]butane-1-sulfonamide
CID 106083535
4-[[[3-(ethylamino)propyl-methylsulfamoyl]amino]methyl]-3-methylpyridine
CID 106083594
4-(1-hydroxyethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114701636
2-methyl-3-[(3-methyl-4-pyridinyl)methylamino]propanoic acid
CID 114699734
N-[2-(2-methylpyrazol-3-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106085796
2-methoxy-N-[(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 114699579
N-[(3-methyl-4-pyridinyl)methyl]-2-propoxyethanamine
CID 106452631
4-amino-2,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698288

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide (CID 106083583) is N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)NCc1ccncc1C.
What is the InChIKey of N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide?
The InChIKey is JMCQKFFGQSGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-6-14-9-12(3)19(17,18)16-10-13-5-7-15-8-11(13)2/h5,7-8,12,14,16H,4,6,9-10H2,1-3H3.
What are the key properties of N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide?
N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide has a molecular weight of 285.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106083583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).