1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide

C28H36N2O4S — CID 20665654

IUPAC1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide
SMILESCc1ccc(C(C)(C)CC(C)(C)C)c(OS(=O)Nc2cc(C(=O)N(C)C)c(O)c3ccccc23)c1
InChIInChI=1S/C28H36N2O4S/c1-18-13-14-22(28(5,6)17-27(2,3)4)24(15-18)34-35(33)29-23-16-21(26(32)30(7)8)25(31)20-12-10-9-11-19(20)23/h9-16,29,31H,17H2,1-8H3
InChIKeyDCLHQJBBQFBLQR-UHFFFAOYSA-N
MW496.67 g/mol
LogP6.34
Rot. Bonds7

About 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide

1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide (PubChem CID 20665654) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide
PubChem CID20665654
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide
SMILESCc1ccc(C(C)(C)CC(C)(C)C)c(OS(=O)Nc2cc(C(=O)N(C)C)c(O)c3ccccc23)c1
InChIInChI=1S/C28H36N2O4S/c1-18-13-14-22(28(5,6)17-27(2,3)4)24(15-18)34-35(33)29-23-16-21(26(32)30(7)8)25(31)20-12-10-9-11-19(20)23/h9-16,29,31H,17H2,1-8H3
InChIKeyDCLHQJBBQFBLQR-UHFFFAOYSA-N
XLogP6.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide (CID 20665654) is 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide is Cc1ccc(C(C)(C)CC(C)(C)C)c(OS(=O)Nc2cc(C(=O)N(C)C)c(O)c3ccccc23)c1.
What is the InChIKey of 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide?
The InChIKey is DCLHQJBBQFBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-18-13-14-22(28(5,6)17-27(2,3)4)24(15-18)34-35(33)29-23-16-21(26(32)30(7)8)25(31)20-12-10-9-11-19(20)23/h9-16,29,31H,17H2,1-8H3.
What are the key properties of 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide?
1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide has a molecular weight of 496.67 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide is sourced from PubChem (CID 20665654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).