N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide

C12H22N2O2S3 — CID 106077840

IUPACN-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C12H22N2O2S3/c1-4-5-13-8-11-6-12(18-9-11)19(15,16)14-7-10(2)17-3/h6,9-10,13-14H,4-5,7-8H2,1-3H3
InChIKeyHMWSYNYKUIZGSS-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.28
Rot. Bonds9

About N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide

N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide (PubChem CID 106077840) has the molecular formula C12H22N2O2S3 and a molecular weight of 322.52 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
PubChem CID106077840
Molecular FormulaC12H22N2O2S3
Molecular Weight322.52 g/mol
Exact Mass322.08
IUPAC NameN-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C12H22N2O2S3/c1-4-5-13-8-11-6-12(18-9-11)19(15,16)14-7-10(2)17-3/h6,9-10,13-14H,4-5,7-8H2,1-3H3
InChIKeyHMWSYNYKUIZGSS-UHFFFAOYSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.28
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

4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 106082258
N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106066323
N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106055654
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729
N-(1-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106083905
N-(2-butoxyethyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106017589
N-[1-(dimethylamino)propan-2-yl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106074405
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
N-(1-methoxybutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106068312
N-(3-chlorophenyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106060490
N-[2-(1H-imidazol-2-yl)ethyl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106085215
4-(propylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106051386

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The IUPAC name of N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide (CID 106077840) is N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide is CCCNCc1csc(S(=O)(=O)NCC(C)SC)c1.
What is the InChIKey of N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
The InChIKey is HMWSYNYKUIZGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S3/c1-4-5-13-8-11-6-12(18-9-11)19(15,16)14-7-10(2)17-3/h6,9-10,13-14H,4-5,7-8H2,1-3H3.
What are the key properties of N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide?
N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide has a molecular weight of 322.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 106077840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).