(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C27H28N4O3S — CID 58901858

IUPAC(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc4c3CC/C4=N\O)cn2)cc1)C1CCCCC1
InChIInChI=1S/C27H28N4O3S/c32-31-26-16-15-24-20(5-4-8-25(24)26)10-9-19-17-28-27(29-18-19)30-21-11-13-23(14-12-21)35(33,34)22-6-2-1-3-7-22/h4-5,8-14,17-18,22,32H,1-3,6-7,15-16H2,(H,28,29,30)/b10-9+,31-26+
InChIKeyULOAHSYUURDJNJ-SLJDOALNSA-N
MW488.61 g/mol
LogP5.62
Rot. Bonds6

About (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 58901858) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID58901858
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc4c3CC/C4=N\O)cn2)cc1)C1CCCCC1
InChIInChI=1S/C27H28N4O3S/c32-31-26-16-15-24-20(5-4-8-25(24)26)10-9-19-17-28-27(29-18-19)30-21-11-13-23(14-12-21)35(33,34)22-6-2-1-3-7-22/h4-5,8-14,17-18,22,32H,1-3,6-7,15-16H2,(H,28,29,30)/b10-9+,31-26+
InChIKeyULOAHSYUURDJNJ-SLJDOALNSA-N
XLogP5.62
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 58901858) is (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc4c3CC/C4=N\O)cn2)cc1)C1CCCCC1.
What is the InChIKey of (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is ULOAHSYUURDJNJ-SLJDOALNSA-N. The full InChI is InChI=1S/C27H28N4O3S/c32-31-26-16-15-24-20(5-4-8-25(24)26)10-9-19-17-28-27(29-18-19)30-21-11-13-23(14-12-21)35(33,34)22-6-2-1-3-7-22/h4-5,8-14,17-18,22,32H,1-3,6-7,15-16H2,(H,28,29,30)/b10-9+,31-26+.
What are the key properties of (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 488.61 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 58901858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).