N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide

C14H20N2O6S — CID 7569788

IUPACN,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCC(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O6S/c1-4-15(5-2)23(20,21)12-6-7-14(13(10-12)16(18)19)22-9-8-11(3)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVVEVXGAMQJLWRP-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.98
Rot. Bonds9

About N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide

N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide (PubChem CID 7569788) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
PubChem CID7569788
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC NameN,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCC(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O6S/c1-4-15(5-2)23(20,21)12-6-7-14(13(10-12)16(18)19)22-9-8-11(3)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVVEVXGAMQJLWRP-UHFFFAOYSA-N
XLogP1.98
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
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

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4821509
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
4-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24518504
N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3953984
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide (CID 7569788) is N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCCC(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide?
The InChIKey is VVEVXGAMQJLWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-4-15(5-2)23(20,21)12-6-7-14(13(10-12)16(18)19)22-9-8-11(3)17/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 1.98, 9 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-(3-oxobutoxy)benzenesulfonamide is sourced from PubChem (CID 7569788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).