4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide

C18H22N2O5S — CID 9282329

IUPAC4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)c(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5S/c1-5-19(6-2)26(23,24)16-9-10-18(17(12-16)20(21)22)25-15-8-7-13(3)14(4)11-15/h7-12H,5-6H2,1-4H3
InChIKeyHNCIQSIVDWBOJB-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.03
Rot. Bonds7

About 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9282329) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9282329
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)c(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5S/c1-5-19(6-2)26(23,24)16-9-10-18(17(12-16)20(21)22)25-15-8-7-13(3)14(4)11-15/h7-12H,5-6H2,1-4H3
InChIKeyHNCIQSIVDWBOJB-UHFFFAOYSA-N
XLogP4.03
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
CID 27816378
4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
CID 26451632
N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
CID 8565777

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9282329) is 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)c(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is HNCIQSIVDWBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-5-19(6-2)26(23,24)16-9-10-18(17(12-16)20(21)22)25-15-8-7-13(3)14(4)11-15/h7-12H,5-6H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9282329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).