4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide

C13H21N3O3S — CID 118351956

IUPAC4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(C(C)=O)c(CN)c1
InChIInChI=1S/C13H21N3O3S/c1-10(17)13-5-4-12(8-11(13)9-14)20(18,19)16-7-3-6-15-2/h4-5,8,15-16H,3,6-7,9,14H2,1-2H3
InChIKeyRTZOUNVBTPNBNI-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.24
Rot. Bonds8

About 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide

4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide (PubChem CID 118351956) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide
PubChem CID118351956
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(C(C)=O)c(CN)c1
InChIInChI=1S/C13H21N3O3S/c1-10(17)13-5-4-12(8-11(13)9-14)20(18,19)16-7-3-6-15-2/h4-5,8,15-16H,3,6-7,9,14H2,1-2H3
InChIKeyRTZOUNVBTPNBNI-UHFFFAOYSA-N
XLogP0.24
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]propanamide
CID 119964786
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
1-acetyl-N-[3-(methylamino)propyl]-3,4-dihydro-2H-quinoline-7-sulfonamide
CID 119964737
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide (CID 118351956) is 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide is CNCCCNS(=O)(=O)c1ccc(C(C)=O)c(CN)c1.
What is the InChIKey of 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide?
The InChIKey is RTZOUNVBTPNBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(17)13-5-4-12(8-11(13)9-14)20(18,19)16-7-3-6-15-2/h4-5,8,15-16H,3,6-7,9,14H2,1-2H3.
What are the key properties of 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide?
4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 118351956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).