N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide

C19H25N3O6S2 — CID 24580934

IUPACN,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)17-10-14(4)15(5)18(11-17)20-29(25,26)16-9-8-13(3)19(12-16)22(23)24/h8-12,20H,6-7H2,1-5H3
InChIKeyMWGXSNSWYQVLRV-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.35
Rot. Bonds8

About N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide

N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 24580934) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID24580934
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC NameN,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)17-10-14(4)15(5)18(11-17)20-29(25,26)16-9-8-13(3)19(12-16)22(23)24/h8-12,20H,6-7H2,1-5H3
InChIKeyMWGXSNSWYQVLRV-UHFFFAOYSA-N
XLogP3.35
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580950
N-[5-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 24580932
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
1-acetyl-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2,3-dihydroindole-5-sulfonamide
CID 24580955
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 24580934) is N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is MWGXSNSWYQVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)17-10-14(4)15(5)18(11-17)20-29(25,26)16-9-8-13(3)19(12-16)22(23)24/h8-12,20H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 24580934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).