N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide

C16H22N2O6S — CID 7546626

IUPACN,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@H]2CCCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6S/c1-3-17(4-2)25(22,23)12-9-10-15(13(11-12)18(20)21)24-16-8-6-5-7-14(16)19/h9-11,16H,3-8H2,1-2H3/t16-/m0/s1
InChIKeyFAUGFRZBWXMXAL-INIZCTEOSA-N
MW370.43 g/mol
LogP2.52
Rot. Bonds7

About N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide

N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide (PubChem CID 7546626) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
PubChem CID7546626
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC NameN,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O[C@H]2CCCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6S/c1-3-17(4-2)25(22,23)12-9-10-15(13(11-12)18(20)21)24-16-8-6-5-7-14(16)19/h9-11,16H,3-8H2,1-2H3/t16-/m0/s1
InChIKeyFAUGFRZBWXMXAL-INIZCTEOSA-N
XLogP2.52
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.52
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

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
CID 8565777
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide (CID 7546626) is N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(O[C@H]2CCCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide?
The InChIKey is FAUGFRZBWXMXAL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-17(4-2)25(22,23)12-9-10-15(13(11-12)18(20)21)24-16-8-6-5-7-14(16)19/h9-11,16H,3-8H2,1-2H3/t16-/m0/s1.
What are the key properties of N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide?
N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide has a molecular weight of 370.43 g/mol, XLogP of 2.52, 7 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-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide is sourced from PubChem (CID 7546626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).