4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide

C11H17N3O5S — CID 62145077

IUPAC4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-2-19-7-3-6-13-20(17,18)11-5-4-9(12)8-10(11)14(15)16/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeySZQQIIRBNACBQG-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.88
Rot. Bonds8

About 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide

4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 62145077) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
PubChem CID62145077
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-2-19-7-3-6-13-20(17,18)11-5-4-9(12)8-10(11)14(15)16/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeySZQQIIRBNACBQG-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 62145300
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
5-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzenesulfonamide
CID 62156919
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
5-amino-N-(3-ethoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 28519081
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-amino-2-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407917

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide (CID 62145077) is 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide is CCOCCCNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is SZQQIIRBNACBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-2-19-7-3-6-13-20(17,18)11-5-4-9(12)8-10(11)14(15)16/h4-5,8,13H,2-3,6-7,12H2,1H3.
What are the key properties of 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide?
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62145077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).