4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C15H25N3O2S — CID 106996929

IUPAC4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(CN)ccc1S(=O)(=O)NCCCN1CCCC1
InChIInChI=1S/C15H25N3O2S/c1-13-11-14(12-16)5-6-15(13)21(19,20)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10,12,16H2,1H3
InChIKeyDGKZFYAKTJBZNK-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.22
Rot. Bonds7

About 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 106996929) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID106996929
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(CN)ccc1S(=O)(=O)NCCCN1CCCC1
InChIInChI=1S/C15H25N3O2S/c1-13-11-14(12-16)5-6-15(13)21(19,20)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10,12,16H2,1H3
InChIKeyDGKZFYAKTJBZNK-UHFFFAOYSA-N
XLogP1.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.22
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

4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
4-(aminomethyl)-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 106997135
4-(aminomethyl)-2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 106997056
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
5-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327381
3-[[4-(aminomethyl)-2-methylphenyl]sulfonylamino]propanamide
CID 106996704
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65207152
4-(aminomethyl)-N-(cyclohexylmethyl)-2-methylbenzenesulfonamide
CID 106996679
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 106996929) is 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Cc1cc(CN)ccc1S(=O)(=O)NCCCN1CCCC1.
What is the InChIKey of 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is DGKZFYAKTJBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-13-11-14(12-16)5-6-15(13)21(19,20)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10,12,16H2,1H3.
What are the key properties of 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 106996929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).