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

C19H25N3O7S2 — CID 24580921

IUPACN,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(11-16)20-30(25,26)15-8-9-19(29-5)18(12-15)22(23)24/h8-12,20H,6-7H2,1-5H3
InChIKeyGIAYFMRIJJAATM-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.05
Rot. Bonds9

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

N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide (PubChem CID 24580921) has the molecular formula C19H25N3O7S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
PubChem CID24580921
Molecular FormulaC19H25N3O7S2
Molecular Weight471.56 g/mol
Exact Mass471.11
IUPAC NameN,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(11-16)20-30(25,26)15-8-9-19(29-5)18(12-15)22(23)24/h8-12,20H,6-7H2,1-5H3
InChIKeyGIAYFMRIJJAATM-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-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 24580934
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-[5-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 24580932
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
N-[5-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 24502312
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide (CID 24580921) is N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
The InChIKey is GIAYFMRIJJAATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S2/c1-6-21(7-2)31(27,28)16-10-13(3)14(4)17(11-16)20-30(25,26)15-8-9-19(29-5)18(12-15)22(23)24/h8-12,20H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide?
N,N-diethyl-3-[(4-methoxy-3-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-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 24580921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).