methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C27H36N2O4S — CID 68864649

IUPACmethyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C27H36N2O4S/c1-4-29(5-2)20-12-6-7-14-22-15-9-11-17-25(22)34(31,32)28-24-19-18-21-13-8-10-16-23(21)26(24)27(30)33-3/h7,9,11,14-15,17-19,28H,4-6,8,10,12-13,16,20H2,1-3H3/b14-7+
InChIKeyJQCLMWCBOFLJSO-VGOFMYFVSA-N
MW484.66 g/mol
LogP5.29
Rot. Bonds11

About methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 68864649) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID68864649
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Namemethyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C27H36N2O4S/c1-4-29(5-2)20-12-6-7-14-22-15-9-11-17-25(22)34(31,32)28-24-19-18-21-13-8-10-16-23(21)26(24)27(30)33-3/h7,9,11,14-15,17-19,28H,4-6,8,10,12-13,16,20H2,1-3H3/b14-7+
InChIKeyJQCLMWCBOFLJSO-VGOFMYFVSA-N
XLogP5.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 68864649) is methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is CCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is JQCLMWCBOFLJSO-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-4-29(5-2)20-12-6-7-14-22-15-9-11-17-25(22)34(31,32)28-24-19-18-21-13-8-10-16-23(21)26(24)27(30)33-3/h7,9,11,14-15,17-19,28H,4-6,8,10,12-13,16,20H2,1-3H3/b14-7+.
What are the key properties of methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 484.66 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 68864649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).