N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide

C13H23N3O3S — CID 106333876

IUPACN-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
SMILESCCCOc1cc(NCCCNS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H23N3O3S/c1-3-9-19-13-10-11(5-6-12(13)14)15-7-4-8-16-20(2,17)18/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3
InChIKeyZIKBGWMTTGMEFP-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.41
Rot. Bonds9

About N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide

N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide (PubChem CID 106333876) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
PubChem CID106333876
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC NameN-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
SMILESCCCOc1cc(NCCCNS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H23N3O3S/c1-3-9-19-13-10-11(5-6-12(13)14)15-7-4-8-16-20(2,17)18/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3
InChIKeyZIKBGWMTTGMEFP-UHFFFAOYSA-N
XLogP1.41
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
2-ethoxy-4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 63671672
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
N-butyl-3,4-dipropoxyaniline
CID 83961551
N-[3-[(2-amino-4-pyridinyl)amino]propyl]methanesulfonamide
CID 106331979

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide (CID 106333876) is N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide is CCCOc1cc(NCCCNS(C)(=O)=O)ccc1N.
What is the InChIKey of N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide?
The InChIKey is ZIKBGWMTTGMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-9-19-13-10-11(5-6-12(13)14)15-7-4-8-16-20(2,17)18/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3.
What are the key properties of N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide?
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide is sourced from PubChem (CID 106333876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).