3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide

C11H17N3O5S — CID 115993611

IUPAC3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-13(7-4-8-19-2)20(17,18)10-6-3-5-9(12)11(10)14(15)16/h3,5-6H,4,7-8,12H2,1-2H3
InChIKeyOUTBXNRNIYSEQZ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.83
Rot. Bonds7

About 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115993611) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115993611
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-13(7-4-8-19-2)20(17,18)10-6-3-5-9(12)11(10)14(15)16/h3,5-6H,4,7-8,12H2,1-2H3
InChIKeyOUTBXNRNIYSEQZ-UHFFFAOYSA-N
XLogP0.83
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
2-amino-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61125296
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
2-hydroxy-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 81246026
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide (CID 115993611) is 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide is COCCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is OUTBXNRNIYSEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-13(7-4-8-19-2)20(17,18)10-6-3-5-9(12)11(10)14(15)16/h3,5-6H,4,7-8,12H2,1-2H3.
What are the key properties of 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).