N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide

C14H23N3O3S — CID 45488700

IUPACN-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide
SMILESCC(C(=O)NCCCN)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-12(14(18)16-10-6-9-15)17(21(2,19)20)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11,15H2,1-2H3,(H,16,18)
InChIKeyULSVTTKERDNGKZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.30
Rot. Bonds8

About N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide

N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide (PubChem CID 45488700) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide
PubChem CID45488700
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC NameN-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide
SMILESCC(C(=O)NCCCN)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-12(14(18)16-10-6-9-15)17(21(2,19)20)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11,15H2,1-2H3,(H,16,18)
InChIKeyULSVTTKERDNGKZ-UHFFFAOYSA-N
XLogP0.30
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide?
The IUPAC name of N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide (CID 45488700) is N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide?
The canonical SMILES for N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide is CC(C(=O)NCCCN)N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide?
The InChIKey is ULSVTTKERDNGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-12(14(18)16-10-6-9-15)17(21(2,19)20)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11,15H2,1-2H3,(H,16,18).
What are the key properties of N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide?
N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide has a molecular weight of 313.42 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 45488700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).