4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C13H17N3O5S — CID 7546658

IUPAC4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-4-15(5-2)22(19,20)11-6-7-13(21-10(3)9-14)12(8-11)16(17)18/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyDOZJBAWCDFBKDI-JTQLQIEISA-N
MW327.36 g/mol
LogP1.92
Rot. Bonds7

About 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 7546658) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID7546658
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-4-15(5-2)22(19,20)11-6-7-13(21-10(3)9-14)12(8-11)16(17)18/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyDOZJBAWCDFBKDI-JTQLQIEISA-N
XLogP1.92
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.92
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

N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
CID 7546717
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-naphthalen-1-ylpropanamide
CID 4819372
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 42946085
2-(2-nitrophenoxy)propanenitrile
CID 60625801
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 7546658) is 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is DOZJBAWCDFBKDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-4-15(5-2)22(19,20)11-6-7-13(21-10(3)9-14)12(8-11)16(17)18/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7546658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).