N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide

C18H16N2O5S — CID 90497380

IUPACN-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC(O)c2cccc3ccccc23)c1
InChIInChI=1S/C18H16N2O5S/c21-18(17-10-3-6-13-5-1-2-9-16(13)17)12-19-26(24,25)15-8-4-7-14(11-15)20(22)23/h1-11,18-19,21H,12H2
InChIKeyGWVHCTOIYVFMDF-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.76
Rot. Bonds6

About N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide

N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide (PubChem CID 90497380) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide
PubChem CID90497380
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameN-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC(O)c2cccc3ccccc23)c1
InChIInChI=1S/C18H16N2O5S/c21-18(17-10-3-6-13-5-1-2-9-16(13)17)12-19-26(24,25)15-8-4-7-14(11-15)20(22)23/h1-11,18-19,21H,12H2
InChIKeyGWVHCTOIYVFMDF-UHFFFAOYSA-N
XLogP2.76
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-3-methylbenzenesulfonamide
CID 95367209
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538
N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 95367244
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
3-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxybenzenesulfonamide
CID 95367229
6-chloro-N-(2-hydroxy-2-naphthalen-1-ylethyl)pyridine-3-sulfonamide
CID 166423420
4-ethoxy-N-(2-hydroxy-2-naphthalen-1-ylethyl)benzenesulfonamide
CID 56764144
N-[2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-nitrobenzenesulfonamide
CID 16831470
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-propoxybenzenesulfonamide
CID 90497393
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-nitrobenzamide
CID 90497285

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide (CID 90497380) is N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC(O)c2cccc3ccccc23)c1.
What is the InChIKey of N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is GWVHCTOIYVFMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-18(17-10-3-6-13-5-1-2-9-16(13)17)12-19-26(24,25)15-8-4-7-14(11-15)20(22)23/h1-11,18-19,21H,12H2.
What are the key properties of N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide?
N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 372.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90497380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).