N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide

C12H20N2O3S — CID 28754094

IUPACN-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCCN)cc1C
InChIInChI=1S/C12H20N2O3S/c1-9-8-12(10(2)7-11(9)17-3)18(15,16)14-6-4-5-13/h7-8,14H,4-6,13H2,1-3H3
InChIKeyPVVQMVYQHHZFRT-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.94
Rot. Bonds6

About N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide

N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 28754094) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
PubChem CID28754094
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCCN)cc1C
InChIInChI=1S/C12H20N2O3S/c1-9-8-12(10(2)7-11(9)17-3)18(15,16)14-6-4-5-13/h7-8,14H,4-6,13H2,1-3H3
InChIKeyPVVQMVYQHHZFRT-UHFFFAOYSA-N
XLogP0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.94
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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Related Compounds

4-methoxy-2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964849
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934
N-(2-aminoethyl)-4,5-dimethoxy-2-methylbenzenesulfonamide;hydrochloride
CID 119960117
N-butyl-4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35291236
N-[2-[tert-butyl(methylsulfonyl)amino]ethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 113068096
4,5-dimethoxy-2-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605995
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
4-methoxy-2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 51121163
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823
N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120706699
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide (CID 28754094) is N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCCN)cc1C.
What is the InChIKey of N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is PVVQMVYQHHZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9-8-12(10(2)7-11(9)17-3)18(15,16)14-6-4-5-13/h7-8,14H,4-6,13H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide?
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 28754094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).