N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 60779176

IUPACN-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)CCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-13-11-6-5-10(9-12(11)15(16)17)21(18,19)14(2)7-4-8-20-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyUXDOBJBQXGLIGF-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.29
Rot. Bonds8

About N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 60779176) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID60779176
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)CCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-13-11-6-5-10(9-12(11)15(16)17)21(18,19)14(2)7-4-8-20-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyUXDOBJBQXGLIGF-UHFFFAOYSA-N
XLogP1.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 63009663
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (CID 60779176) is N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(C)CCCOC)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is UXDOBJBQXGLIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-13-11-6-5-10(9-12(11)15(16)17)21(18,19)14(2)7-4-8-20-3/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60779176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).