N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide

C17H21N3O7S2 — CID 2952239

IUPACN,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)15-9-10-17(27-3)16(12-15)18-28(23,24)14-8-6-7-13(11-14)20(21)22/h6-12,18H,4-5H2,1-3H3
InChIKeyLQAHDWMWLUSAPV-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.43
Rot. Bonds9

About N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide

N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2952239) has the molecular formula C17H21N3O7S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID2952239
Molecular FormulaC17H21N3O7S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC NameN,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)15-9-10-17(27-3)16(12-15)18-28(23,24)14-8-6-7-13(11-14)20(21)22/h6-12,18H,4-5H2,1-3H3
InChIKeyLQAHDWMWLUSAPV-UHFFFAOYSA-N
XLogP2.43
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-difluorobenzenesulfonamide
CID 3735954
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
2,3-dichloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzenesulfonamide
CID 4319845
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 3763909
N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580950
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 2952239) is N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is LQAHDWMWLUSAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)15-9-10-17(27-3)16(12-15)18-28(23,24)14-8-6-7-13(11-14)20(21)22/h6-12,18H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide?
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 443.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2952239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).