N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide

C15H27N3O2S — CID 106051733

IUPACN-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(C)c(S(=O)(=O)NCCCCN(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-13-7-8-14(12-16-2)11-15(13)21(19,20)17-9-5-6-10-18(3)4/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3
InChIKeyDYJCSPXRWCEHFA-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.33
Rot. Bonds9

About N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide

N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106051733) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106051733
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(C)c(S(=O)(=O)NCCCCN(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-13-7-8-14(12-16-2)11-15(13)21(19,20)17-9-5-6-10-18(3)4/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3
InChIKeyDYJCSPXRWCEHFA-UHFFFAOYSA-N
XLogP1.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.33
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

N-(5-methoxypentyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106092695
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
5-[(cyclopropylamino)methyl]-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032651
N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106074318
N-[3-(dimethylamino)propyl]-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 114132383
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
2-chloro-5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055614
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 106001370
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide (CID 106051733) is N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(C)c(S(=O)(=O)NCCCCN(C)C)c1.
What is the InChIKey of N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is DYJCSPXRWCEHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-13-7-8-14(12-16-2)11-15(13)21(19,20)17-9-5-6-10-18(3)4/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).