N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide

C11H17N3O5S — CID 60895774

IUPACN-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-19-11-5-4-9(8-10(11)14(15)16)20(17,18)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyRPNVJSVSZXUQMG-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.62
Rot. Bonds8

About N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide

N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 60895774) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID60895774
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-19-11-5-4-9(8-10(11)14(15)16)20(17,18)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyRPNVJSVSZXUQMG-UHFFFAOYSA-N
XLogP0.62
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
CID 120583734
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
N-cyclopropyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanamide
CID 9165497
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide (CID 60895774) is N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCCN)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is RPNVJSVSZXUQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-19-11-5-4-9(8-10(11)14(15)16)20(17,18)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3.
What are the key properties of N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60895774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).