(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one

C15H19NO4S — CID 170360863

IUPAC(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one
SMILESCCc1ccc(S(=O)(=O)CN/C=C2\C(=O)CCC2O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-11-3-5-12(6-4-11)21(19,20)10-16-9-13-14(17)7-8-15(13)18/h3-6,9,14,16-17H,2,7-8,10H2,1H3/b13-9-
InChIKeyLCHPSEFQWIPIEC-LCYFTJDESA-N
MW309.39 g/mol
LogP1.18
Rot. Bonds5

About (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one

(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one (PubChem CID 170360863) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one
PubChem CID170360863
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one
SMILESCCc1ccc(S(=O)(=O)CN/C=C2\C(=O)CCC2O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-11-3-5-12(6-4-11)21(19,20)10-16-9-13-14(17)7-8-15(13)18/h3-6,9,14,16-17H,2,7-8,10H2,1H3/b13-9-
InChIKeyLCHPSEFQWIPIEC-LCYFTJDESA-N
XLogP1.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one?
The IUPAC name of (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one (CID 170360863) is (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one.
What is the SMILES notation for (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one?
The canonical SMILES for (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one is CCc1ccc(S(=O)(=O)CN/C=C2\C(=O)CCC2O)cc1.
What is the InChIKey of (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one?
The InChIKey is LCHPSEFQWIPIEC-LCYFTJDESA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-11-3-5-12(6-4-11)21(19,20)10-16-9-13-14(17)7-8-15(13)18/h3-6,9,14,16-17H,2,7-8,10H2,1H3/b13-9-.
What are the key properties of (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one?
(2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one has a molecular weight of 309.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(4-ethylphenyl)sulfonylmethylamino]methylidene]-3-hydroxycyclopentan-1-one is sourced from PubChem (CID 170360863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).