N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide

C20H24N2O6S — CID 8565777

IUPACN,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2cccc3c2CCC[C@H]3O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-3-21(4-2)29(26,27)14-11-12-20(17(13-14)22(24)25)28-19-10-6-7-15-16(19)8-5-9-18(15)23/h6-7,10-13,18,23H,3-5,8-9H2,1-2H3/t18-/m1/s1
InChIKeyCFAQGVGEGGQVQD-GOSISDBHSA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds7

About N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide (PubChem CID 8565777) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
PubChem CID8565777
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2cccc3c2CCC[C@H]3O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-3-21(4-2)29(26,27)14-11-12-20(17(13-14)22(24)25)28-19-10-6-7-15-16(19)8-5-9-18(15)23/h6-7,10-13,18,23H,3-5,8-9H2,1-2H3/t18-/m1/s1
InChIKeyCFAQGVGEGGQVQD-GOSISDBHSA-N
XLogP3.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
CID 7546626
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide (CID 8565777) is N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Oc2cccc3c2CCC[C@H]3O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide?
The InChIKey is CFAQGVGEGGQVQD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-3-21(4-2)29(26,27)14-11-12-20(17(13-14)22(24)25)28-19-10-6-7-15-16(19)8-5-9-18(15)23/h6-7,10-13,18,23H,3-5,8-9H2,1-2H3/t18-/m1/s1.
What are the key properties of N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8565777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).