5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide

C15H26N2O2S2 — CID 106078070

IUPAC5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(C)c(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C15H26N2O2S2/c1-4-16-12-14-8-7-13(2)15(11-14)21(18,19)17-9-5-6-10-20-3/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3
InChIKeyVXBWKBSLPCTTAH-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.53
Rot. Bonds10

About 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide

5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106078070) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106078070
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Name5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(C)c(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C15H26N2O2S2/c1-4-16-12-14-8-7-13(2)15(11-14)21(18,19)17-9-5-6-10-20-3/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3
InChIKeyVXBWKBSLPCTTAH-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.53
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

5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106002448
5-(ethylaminomethyl)-2,4-dimethyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066290
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
5-(ethylaminomethyl)-2-methyl-N-(5-methylsulfanylpentyl)thiophene-3-sulfonamide
CID 106093781
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
5-(ethylaminomethyl)-4-methyl-N-(5-methylsulfanylpentyl)thiophene-2-sulfonamide
CID 106093639
5-(ethylaminomethyl)-N-(3-methylsulfanylpropyl)pyridine-2-sulfonamide
CID 106066192
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257

Frequently Asked Questions

What is the IUPAC name of 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide (CID 106078070) is 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide is CCNCc1ccc(C)c(S(=O)(=O)NCCCCSC)c1.
What is the InChIKey of 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is VXBWKBSLPCTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-4-16-12-14-8-7-13(2)15(11-14)21(18,19)17-9-5-6-10-20-3/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3.
What are the key properties of 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 330.52 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106078070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).