N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide

C18H22N2O6S — CID 7642713

IUPACN,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O6S/c1-3-19(4-2)27(23,24)16-10-11-18(17(14-16)20(21)22)26-13-12-25-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyPJKROHPIOIHJKF-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.08
Rot. Bonds10

About N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide

N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide (PubChem CID 7642713) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
PubChem CID7642713
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC NameN,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O6S/c1-3-19(4-2)27(23,24)16-10-11-18(17(14-16)20(21)22)26-13-12-25-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyPJKROHPIOIHJKF-UHFFFAOYSA-N
XLogP3.08
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 8522778
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184
N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
CID 4589441
4-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24518504

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide (CID 7642713) is N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide?
The InChIKey is PJKROHPIOIHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-3-19(4-2)27(23,24)16-10-11-18(17(14-16)20(21)22)26-13-12-25-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 7642713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).