(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide

C16H13Cl3N2O3S — CID 1475345

IUPAC(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)Cc2ccccc2Cl)cn1
InChIInChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)/b15-14+
InChIKeyKGNTURBTSFOMRB-CCEZHUSRSA-N
MW419.72 g/mol
LogP4.28
Rot. Bonds6

About (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide

(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (PubChem CID 1475345) has the molecular formula C16H13Cl3N2O3S and a molecular weight of 419.72 g/mol. Its IUPAC name is (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
PubChem CID1475345
Molecular FormulaC16H13Cl3N2O3S
Molecular Weight419.72 g/mol
Exact Mass417.97
IUPAC Name(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)Cc2ccccc2Cl)cn1
InChIInChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)/b15-14+
InChIKeyKGNTURBTSFOMRB-CCEZHUSRSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(E)-N-(2-chloropyridin-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 935096
(E)-N-(2-chloropyridin-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 948732
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-N-(6-methoxy-3-pyridinyl)-3-[(4-methylbenzyl)sulfonyl]acrylamide
CID 1475337
2,3-dichloro-3-[(4-methoxybenzyl)sulfonyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1475343
2-(2,6-dichlorophenyl)-N-(6-methoxypyridin-3-yl)acetamide
CID 16195978
2-(2,4-dichlorophenyl)-N-(6-methoxypyridin-3-yl)acetamide
CID 2511803

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (CID 1475345) is (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide is COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)Cc2ccccc2Cl)cn1.
What is the InChIKey of (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is KGNTURBTSFOMRB-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)/b15-14+.
What are the key properties of (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 419.72 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 1475345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).