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

C17H16Cl2N2O4S — CID 1475337

IUPAC(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIInChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
InChIKeyWYMDXXSMQXLDSI-FOCLMDBBSA-N
MW415.30 g/mol
LogP3.60
Rot. Bonds6

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

(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide (PubChem CID 1475337) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide
PubChem CID1475337
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIInChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
InChIKeyWYMDXXSMQXLDSI-FOCLMDBBSA-N
XLogP3.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfinyl)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472216
2,3-dichloro-3-[(4-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472220
2,3-dichloro-3-[(4-methoxybenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472222
2,3-dichloro-3-[(2-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1475345
1-(2-chlorophenyl)-N-(6-methoxypyridin-3-yl)methanesulfonamide
CID 715023
2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylbenzyl)sulfinyl]acrylamide
CID 1472225
3-(benzylsulfonyl)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472218
2,3-dichloro-3-[(4-methoxybenzyl)sulfonyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1475343
(E)-N-(6-methoxy-3-pyridinyl)-3-phenylprop-2-enamide
CID 7478550
2-(2,5-dimethylphenyl)sulfanyl-N-(6-methoxypyridin-3-yl)acetamide
CID 4875708
N-(4-Methoxy-phenyl)-2-(pyridin-3-ylcarbamoylmethanesulfinyl)-acetamide
CID 24793487
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 47230288

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide?
The IUPAC name of (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide (CID 1475337) is (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide.
What is the SMILES notation for (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide?
The canonical SMILES for (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide is COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1.
What is the InChIKey of (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide?
The InChIKey is WYMDXXSMQXLDSI-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+.
What are the key properties of (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide?
(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide has a molecular weight of 415.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide is sourced from PubChem (CID 1475337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).