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

C18H21FN2O5S — CID 7546717

IUPACN,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN2O5S/c1-4-20(5-2)27(24,25)16-10-11-18(17(12-16)21(22)23)26-13(3)14-6-8-15(19)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyWQPWKRRSHBWUFC-ZDUSSCGKSA-N
MW396.44 g/mol
LogP3.90
Rot. Bonds8

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

N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide (PubChem CID 7546717) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
PubChem CID7546717
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC NameN,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN2O5S/c1-4-20(5-2)27(24,25)16-10-11-18(17(12-16)21(22)23)26-13(3)14-6-8-15(19)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyWQPWKRRSHBWUFC-ZDUSSCGKSA-N
XLogP3.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.90
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

4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 42946085
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
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
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,4-difluorophenyl)acetamide
CID 5134545
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide (CID 7546717) is N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide?
The InChIKey is WQPWKRRSHBWUFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-4-20(5-2)27(24,25)16-10-11-18(17(12-16)21(22)23)26-13(3)14-6-8-15(19)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide has a molecular weight of 396.44 g/mol, XLogP of 3.90, 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-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7546717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).