N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide

C19H25N3O7S2 — CID 24580950

IUPACN,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)c1
InChIInChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(12-16)20-30(25,26)19-11-15(22(23)24)8-9-18(19)29-5/h8-12,20H,6-7H2,1-5H3
InChIKeyLCTQAHPYUZVPJZ-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.05
Rot. Bonds9

About N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide

N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide (PubChem CID 24580950) has the molecular formula C19H25N3O7S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
PubChem CID24580950
Molecular FormulaC19H25N3O7S2
Molecular Weight471.56 g/mol
Exact Mass471.11
IUPAC NameN,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)c1
InChIInChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(12-16)20-30(25,26)19-11-15(22(23)24)8-9-18(19)29-5/h8-12,20H,6-7H2,1-5H3
InChIKeyLCTQAHPYUZVPJZ-UHFFFAOYSA-N
XLogP3.05
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.05
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,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
N-[5-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 24580932
N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 24580934
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822841
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 4088975
3-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24502300
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55396241
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide (CID 24580950) is N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)c1.
What is the InChIKey of N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The InChIKey is LCTQAHPYUZVPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(12-16)20-30(25,26)19-11-15(22(23)24)8-9-18(19)29-5/h8-12,20H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide has a molecular weight of 471.56 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 24580950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).