N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide

C18H26N2O9S — CID 101237233

IUPACN-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCC1(C)OC[C@H]([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C18H26N2O9S/c1-17(2)26-10-14(28-17)15(21)16-13(27-18(3,4)29-16)9-19-30(24,25)12-7-5-11(6-8-12)20(22)23/h5-8,13-16,19,21H,9-10H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyWMIJIKZZQOZETG-KLHDSHLOSA-N
MW446.48 g/mol
LogP0.91
Rot. Bonds7

About N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide

N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 101237233) has the molecular formula C18H26N2O9S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide
PubChem CID101237233
Molecular FormulaC18H26N2O9S
Molecular Weight446.48 g/mol
Exact Mass446.14
IUPAC NameN-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCC1(C)OC[C@H]([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C18H26N2O9S/c1-17(2)26-10-14(28-17)15(21)16-13(27-18(3,4)29-16)9-19-30(24,25)12-7-5-11(6-8-12)20(22)23/h5-8,13-16,19,21H,9-10H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyWMIJIKZZQOZETG-KLHDSHLOSA-N
XLogP0.91
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[(4R,5S)-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88611660
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
CID 72836884
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-propylbenzenesulfonamide
CID 3836231
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[(R)-hydroxy(thiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11244860

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide (CID 101237233) is N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide is CC1(C)OC[C@H]([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is WMIJIKZZQOZETG-KLHDSHLOSA-N. The full InChI is InChI=1S/C18H26N2O9S/c1-17(2)26-10-14(28-17)15(21)16-13(27-18(3,4)29-16)9-19-30(24,25)12-7-5-11(6-8-12)20(22)23/h5-8,13-16,19,21H,9-10H2,1-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide?
N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 446.48 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).