(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C16H14ClNO4S — CID 68945570

IUPAC(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccc(O)c(O)c1)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-12-4-1-10(2-5-12)9-23(22)15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21)/b15-8-
InChIKeyZNGBNNHLSLXZLM-NVNXTCNLSA-N
MW351.81 g/mol
LogP2.53
Rot. Bonds5

About (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 68945570) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID68945570
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccc(O)c(O)c1)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-12-4-1-10(2-5-12)9-23(22)15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21)/b15-8-
InChIKeyZNGBNNHLSLXZLM-NVNXTCNLSA-N
XLogP2.53
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 68945570) is (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is NC(=O)/C(=C/c1ccc(O)c(O)c1)S(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is ZNGBNNHLSLXZLM-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-12-4-1-10(2-5-12)9-23(22)15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21)/b15-8-.
What are the key properties of (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 351.81 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 68945570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).