1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid

C20H23NO5S — CID 3080276

IUPAC1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid
SMILESCNC(C)Cc1ccccc1S(=O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NOS.C4H4O4/c1-13(17-2)12-14-8-6-7-11-16(14)19(18)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11,13,17H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQADINNUACSXZCM-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.72
Rot. Bonds7

About 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid

1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid (PubChem CID 3080276) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid
PubChem CID3080276
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid
SMILESCNC(C)Cc1ccccc1S(=O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NOS.C4H4O4/c1-13(17-2)12-14-8-6-7-11-16(14)19(18)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11,13,17H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQADINNUACSXZCM-UHFFFAOYSA-N
XLogP2.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid?
The IUPAC name of 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid (CID 3080276) is 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid.
What is the SMILES notation for 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid?
The canonical SMILES for 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid is CNC(C)Cc1ccccc1S(=O)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid?
The InChIKey is QADINNUACSXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.C4H4O4/c1-13(17-2)12-14-8-6-7-11-16(14)19(18)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11,13,17H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid?
1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid has a molecular weight of 389.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine;but-2-enedioic acid is sourced from PubChem (CID 3080276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).