N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide

C14H22N2O5S — CID 7680375

IUPACN,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5S/c1-5-15(6-2)22(19,20)12-7-8-14(21-10-11(3)4)13(9-12)16(17)18/h7-9,11H,5-6,10H2,1-4H3
InChIKeyIOFFJXSMTLOMQA-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.66
Rot. Bonds8

About N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide

N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide (PubChem CID 7680375) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
PubChem CID7680375
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5S/c1-5-15(6-2)22(19,20)12-7-8-14(21-10-11(3)4)13(9-12)16(17)18/h7-9,11H,5-6,10H2,1-4H3
InChIKeyIOFFJXSMTLOMQA-UHFFFAOYSA-N
XLogP2.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.66
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'}

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Related Compounds

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
CID 7546717
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
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,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide (CID 7680375) is N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The InChIKey is IOFFJXSMTLOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-5-15(6-2)22(19,20)12-7-8-14(21-10-11(3)4)13(9-12)16(17)18/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7680375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).