N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide

C19H26N2O2S — CID 119142078

IUPACN,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide
SMILESCC(CCNCc1ccccc1S(=O)(=O)N(C)C)c1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-16(17-9-5-4-6-10-17)13-14-20-15-18-11-7-8-12-19(18)24(22,23)21(2)3/h4-12,16,20H,13-15H2,1-3H3
InChIKeyKRNWBKPOAURTDU-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.22
Rot. Bonds8

About N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide

N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide (PubChem CID 119142078) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide
PubChem CID119142078
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide
SMILESCC(CCNCc1ccccc1S(=O)(=O)N(C)C)c1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-16(17-9-5-4-6-10-17)13-14-20-15-18-11-7-8-12-19(18)24(22,23)21(2)3/h4-12,16,20H,13-15H2,1-3H3
InChIKeyKRNWBKPOAURTDU-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
CID 63462579
N-[(2-ethoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 62403359
N-(2-ethylsulfonylethyl)-3-phenylbutan-1-amine
CID 55154070
N-[(2,4-dimethylphenyl)methyl]-3-phenylbutan-1-amine
CID 63462083
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
2,6-dichloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzenesulfonamide
CID 24603139
2-(ethylaminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988643
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
2-[(2-amino-1,2-diphenylethyl)sulfamoylmethyl]-N,N-dimethylbenzenesulfonamide
CID 59537578
3-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 55152744

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide (CID 119142078) is N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide is CC(CCNCc1ccccc1S(=O)(=O)N(C)C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide?
The InChIKey is KRNWBKPOAURTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-16(17-9-5-4-6-10-17)13-14-20-15-18-11-7-8-12-19(18)24(22,23)21(2)3/h4-12,16,20H,13-15H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide?
N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide has a molecular weight of 346.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 119142078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).