4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide

C13H21N3O3S — CID 119311626

IUPAC4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide
SMILESCCS(=O)(=O)NCCCNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H21N3O3S/c1-2-20(18,19)16-9-3-8-15-13(17)12-6-4-11(10-14)5-7-12/h4-7,16H,2-3,8-10,14H2,1H3,(H,15,17)
InChIKeyPYUMNGCCEZKRKP-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.20
Rot. Bonds8

About 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide

4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide (PubChem CID 119311626) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide
PubChem CID119311626
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide
SMILESCCS(=O)(=O)NCCCNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H21N3O3S/c1-2-20(18,19)16-9-3-8-15-13(17)12-6-4-11(10-14)5-7-12/h4-7,16H,2-3,8-10,14H2,1H3,(H,15,17)
InChIKeyPYUMNGCCEZKRKP-UHFFFAOYSA-N
XLogP0.20
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.20
H-Bond Donors ≤ 53
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-dodecylbenzamide
CID 67188292
3-amino-N-[3-(ethylsulfonylamino)propyl]benzamide
CID 119763137
4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 82097400
4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
4-(aminomethyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]benzamide
CID 119309219
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
4-(aminomethyl)-N-[3-[(2-benzamidoacetyl)amino]propyl]benzamide
CID 82097377
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
4-(aminomethyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide
CID 82546122
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
4-(aminomethyl)-N-(2-oxopropyl)benzamide
CID 23579223

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide (CID 119311626) is 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide is CCS(=O)(=O)NCCCNC(=O)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide?
The InChIKey is PYUMNGCCEZKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-20(18,19)16-9-3-8-15-13(17)12-6-4-11(10-14)5-7-12/h4-7,16H,2-3,8-10,14H2,1H3,(H,15,17).
What are the key properties of 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide?
4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide has a molecular weight of 299.40 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide is sourced from PubChem (CID 119311626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).