methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate

C26H28N2O5S — CID 71540948

IUPACmethyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1
InChIInChI=1S/C26H28N2O5S/c1-17-4-9-24(18(2)14-17)34(31,32)28-12-10-19(11-13-28)25(29)27-23-8-7-20-15-22(26(30)33-3)6-5-21(20)16-23/h4-9,14-16,19H,10-13H2,1-3H3,(H,27,29)
InChIKeyDATGOSDUXLFFBA-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.28
Rot. Bonds5

About methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate

methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate (PubChem CID 71540948) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate
PubChem CID71540948
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Namemethyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1
InChIInChI=1S/C26H28N2O5S/c1-17-4-9-24(18(2)14-17)34(31,32)28-12-10-19(11-13-28)25(29)27-23-8-7-20-15-22(26(30)33-3)6-5-21(20)16-23/h4-9,14-16,19H,10-13H2,1-3H3,(H,27,29)
InChIKeyDATGOSDUXLFFBA-UHFFFAOYSA-N
XLogP4.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate (CID 71540948) is methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1.
What is the InChIKey of methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate?
The InChIKey is DATGOSDUXLFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17-4-9-24(18(2)14-17)34(31,32)28-12-10-19(11-13-28)25(29)27-23-8-7-20-15-22(26(30)33-3)6-5-21(20)16-23/h4-9,14-16,19H,10-13H2,1-3H3,(H,27,29).
What are the key properties of methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate?
methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 71540948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).