4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride

C14H23ClN2O4S — CID 120590590

IUPAC4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCCCS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-20-12(11-15)10-14(17)16-8-5-9-21(18,19)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,15H2,1H3,(H,16,17);1H
InChIKeyDEGLMHCNAKKEBM-UHFFFAOYSA-N
MW350.87 g/mol
LogP0.75
Rot. Bonds9

About 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride

4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride (PubChem CID 120590590) has the molecular formula C14H23ClN2O4S and a molecular weight of 350.87 g/mol. Its IUPAC name is 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
PubChem CID120590590
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC Name4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCCCS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-20-12(11-15)10-14(17)16-8-5-9-21(18,19)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,15H2,1H3,(H,16,17);1H
InChIKeyDEGLMHCNAKKEBM-UHFFFAOYSA-N
XLogP0.75
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-3-methoxybutanamide
CID 120588902
4-amino-N-(3,3-diphenylpropyl)-3-methoxybutanamide;hydrochloride
CID 120586575
4-amino-3-methoxy-N-[2-(N-methylanilino)ethyl]butanamide;dihydrochloride
CID 120594933
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methoxybutanamide
CID 120597571
4-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methoxybutanamide;dihydrochloride
CID 120594808
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methoxybutanamide;dihydrochloride
CID 120595850
1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 95156784
4-amino-3-methoxy-N-[2-(2-methylphenoxy)ethyl]butanamide;hydrochloride
CID 120589848
4-amino-N-[2-(diethylamino)-2-phenylethyl]-3-methoxybutanamide;dihydrochloride
CID 120586284
2-amino-N-[3-(benzenesulfonyl)propyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120667950
4-amino-N-(2-aminoethyl)-3-methoxybutanamide
CID 103155547
4-amino-3-methoxy-N-(2-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 120589267

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride?
The IUPAC name of 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride (CID 120590590) is 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride is COC(CN)CC(=O)NCCCS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride?
The InChIKey is DEGLMHCNAKKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.ClH/c1-20-12(11-15)10-14(17)16-8-5-9-21(18,19)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,15H2,1H3,(H,16,17);1H.
What are the key properties of 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride?
4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride is sourced from PubChem (CID 120590590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).