N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide

C14H25N3O2S2 — CID 106082285

IUPACN-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCCC(C)SC)nc1
InChIInChI=1S/C14H25N3O2S2/c1-4-8-15-10-13-5-6-14(16-11-13)21(18,19)17-9-7-12(2)20-3/h5-6,11-12,15,17H,4,7-10H2,1-3H3
InChIKeyQNSXDHJNTQFODG-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.00
Rot. Bonds10

About N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide

N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide (PubChem CID 106082285) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
PubChem CID106082285
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC NameN-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCCC(C)SC)nc1
InChIInChI=1S/C14H25N3O2S2/c1-4-8-15-10-13-5-6-14(16-11-13)21(18,19)17-9-7-12(2)20-3/h5-6,11-12,15,17H,4,7-10H2,1-3H3
InChIKeyQNSXDHJNTQFODG-UHFFFAOYSA-N
XLogP2.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(3-methylsulfanylbutyl)pyridine-2-sulfonamide
CID 106082374
N-[2-(dimethylamino)propyl]-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106017285
5-(ethylaminomethyl)-N-(3-methylsulfanylpropyl)pyridine-2-sulfonamide
CID 106066192
5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106013375
N-[(6-methoxy-3-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 114936928
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
5-(ethylaminomethyl)-N-(3-propoxypropyl)pyridine-2-sulfonamide
CID 106074139
N-(2-butoxyethyl)-5-(ethylaminomethyl)pyridine-2-sulfonamide
CID 106017521
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
5-(propylaminomethyl)-N-(thian-4-yl)pyridine-2-sulfonamide
CID 106084462
5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)pyridine-2-sulfonamide
CID 106077591
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide?
The IUPAC name of N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide (CID 106082285) is N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide is CCCNCc1ccc(S(=O)(=O)NCCC(C)SC)nc1.
What is the InChIKey of N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide?
The InChIKey is QNSXDHJNTQFODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-4-8-15-10-13-5-6-14(16-11-13)21(18,19)17-9-7-12(2)20-3/h5-6,11-12,15,17H,4,7-10H2,1-3H3.
What are the key properties of N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide?
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide has a molecular weight of 331.51 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 106082285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).