(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide

C17H16Cl2N2O5S — CID 1475343

IUPAC(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIInChI=1S/C17H16Cl2N2O5S/c1-25-13-6-3-11(4-7-13)10-27(23,24)16(19)15(18)17(22)21-12-5-8-14(26-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
InChIKeyZXUIHBQNPSDKNZ-FOCLMDBBSA-N
MW431.30 g/mol
LogP3.30
Rot. Bonds7

About (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide

(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (PubChem CID 1475343) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
PubChem CID1475343
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIInChI=1S/C17H16Cl2N2O5S/c1-25-13-6-3-11(4-7-13)10-27(23,24)16(19)15(18)17(22)21-12-5-8-14(26-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
InChIKeyZXUIHBQNPSDKNZ-FOCLMDBBSA-N
XLogP3.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (CID 1475343) is (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide is COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1.
What is the InChIKey of (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is ZXUIHBQNPSDKNZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-25-13-6-3-11(4-7-13)10-27(23,24)16(19)15(18)17(22)21-12-5-8-14(26-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+.
What are the key properties of (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
(Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 431.30 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-3-[(4-methoxyphenyl)methylsulfonyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 1475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).