(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide

C16H14Cl2N2O4S — CID 1472218

IUPAC(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C16H14Cl2N2O4S/c1-24-13-8-7-12(9-19-13)20-16(21)14(17)15(18)25(22,23)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+
InChIKeyRSCMVRBCGVUKGX-CCEZHUSRSA-N
MW401.27 g/mol
LogP3.29
Rot. Bonds6

About (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide

(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide (PubChem CID 1472218) has the molecular formula C16H14Cl2N2O4S and a molecular weight of 401.27 g/mol. Its IUPAC name is (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide
PubChem CID1472218
Molecular FormulaC16H14Cl2N2O4S
Molecular Weight401.27 g/mol
Exact Mass400.01
IUPAC Name(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C16H14Cl2N2O4S/c1-24-13-8-7-12(9-19-13)20-16(21)14(17)15(18)25(22,23)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+
InChIKeyRSCMVRBCGVUKGX-CCEZHUSRSA-N
XLogP3.29
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.29
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
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
1-(6-Methoxypyridin-3-yl)-3-(4-methylphenyl)sulfonylurea
CID 2815591
(E)-N-(6-methoxy-3-pyridinyl)-3-phenylprop-2-enamide
CID 7478550
(E)-3-(4-fluorophenyl)-N-(6-methoxypyridin-3-yl)prop-2-enamide
CID 7478561
(E)-3-(3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 15945297

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide (CID 1472218) is (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide is COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1.
What is the InChIKey of (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is RSCMVRBCGVUKGX-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4S/c1-24-13-8-7-12(9-19-13)20-16(21)14(17)15(18)25(22,23)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+.
What are the key properties of (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide?
(Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 401.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzylsulfonyl-2,3-dichloro-N-(6-methoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 1472218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).