2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol

C16H19NO4S — CID 44564433

IUPAC2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol
SMILESNC1CCC(S(=O)(=O)c2cc(O)c3ccccc3c2O)CC1
InChIInChI=1S/C16H19NO4S/c17-10-5-7-11(8-6-10)22(20,21)15-9-14(18)12-3-1-2-4-13(12)16(15)19/h1-4,9-11,18-19H,5-8,17H2
InChIKeyHSMZZSVLFRQGRU-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol

2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol (PubChem CID 44564433) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol
PubChem CID44564433
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol
SMILESNC1CCC(S(=O)(=O)c2cc(O)c3ccccc3c2O)CC1
InChIInChI=1S/C16H19NO4S/c17-10-5-7-11(8-6-10)22(20,21)15-9-14(18)12-3-1-2-4-13(12)16(15)19/h1-4,9-11,18-19H,5-8,17H2
InChIKeyHSMZZSVLFRQGRU-UHFFFAOYSA-N
XLogP2.29
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol?
The IUPAC name of 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol (CID 44564433) is 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol.
What is the SMILES notation for 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol?
The canonical SMILES for 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol is NC1CCC(S(=O)(=O)c2cc(O)c3ccccc3c2O)CC1.
What is the InChIKey of 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol?
The InChIKey is HSMZZSVLFRQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c17-10-5-7-11(8-6-10)22(20,21)15-9-14(18)12-3-1-2-4-13(12)16(15)19/h1-4,9-11,18-19H,5-8,17H2.
What are the key properties of 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol?
2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol has a molecular weight of 321.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)sulfonylnaphthalene-1,4-diol is sourced from PubChem (CID 44564433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).