N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide

C13H24N2O2S3 — CID 106083905

IUPACN-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)NC(CC)CSC)c1
InChIInChI=1S/C13H24N2O2S3/c1-4-6-14-8-11-7-13(19-9-11)20(16,17)15-12(5-2)10-18-3/h7,9,12,14-15H,4-6,8,10H2,1-3H3
InChIKeyOUXUPDGKSQPSBX-UHFFFAOYSA-N
MW336.55 g/mol
LogP2.67
Rot. Bonds10

About N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide

N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide (PubChem CID 106083905) has the molecular formula C13H24N2O2S3 and a molecular weight of 336.55 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
PubChem CID106083905
Molecular FormulaC13H24N2O2S3
Molecular Weight336.55 g/mol
Exact Mass336.10
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)NC(CC)CSC)c1
InChIInChI=1S/C13H24N2O2S3/c1-4-6-14-8-11-7-13(19-9-11)20(16,17)15-12(5-2)10-18-3/h7,9,12,14-15H,4-6,8,10H2,1-3H3
InChIKeyOUXUPDGKSQPSBX-UHFFFAOYSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 52.67
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

N-(1-methoxybutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106068312
N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106066323
N-[1-(dimethylamino)propan-2-yl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106074405
N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106077840
4-methyl-N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 106084023
4-(propylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106051386
N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106055654
4-(aminomethyl)-N-(1-methylsulfanylpropan-2-yl)thiophene-2-sulfonamide
CID 106079826
N-(2-butoxyethyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106017589
N-(2-cyclopropylpropan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106091189
N-(2-bromophenyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106061246
N-[2-(1H-imidazol-2-yl)ethyl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106085215

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide (CID 106083905) is N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide is CCCNCc1csc(S(=O)(=O)NC(CC)CSC)c1.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The InChIKey is OUXUPDGKSQPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S3/c1-4-6-14-8-11-7-13(19-9-11)20(16,17)15-12(5-2)10-18-3/h7,9,12,14-15H,4-6,8,10H2,1-3H3.
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide has a molecular weight of 336.55 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 106083905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).