4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide

C27H27Cl2N3O7S2 — CID 59405883

IUPAC4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide
SMILESCOc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)N3CCS(=O)(=O)CC3)cc2)c1
InChIInChI=1S/C27H27Cl2N3O7S2/c1-39-22-4-2-3-20(17-22)7-10-25-23(28)18-24(29)27(34)32(25)12-11-19-5-8-21(9-6-19)26(33)30-41(37,38)31-13-15-40(35,36)16-14-31/h2-10,17-18H,11-16H2,1H3,(H,30,33)/b10-7+
InChIKeyZGPDNUMOEBAPRV-JXMROGBWSA-N
MW640.57 g/mol
LogP3.28
Rot. Bonds9

About 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide

4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide (PubChem CID 59405883) has the molecular formula C27H27Cl2N3O7S2 and a molecular weight of 640.57 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide
PubChem CID59405883
Molecular FormulaC27H27Cl2N3O7S2
Molecular Weight640.57 g/mol
Exact Mass639.07
IUPAC Name4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide
SMILESCOc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)N3CCS(=O)(=O)CC3)cc2)c1
InChIInChI=1S/C27H27Cl2N3O7S2/c1-39-22-4-2-3-20(17-22)7-10-25-23(28)18-24(29)27(34)32(25)12-11-19-5-8-21(9-6-19)26(33)30-41(37,38)31-13-15-40(35,36)16-14-31/h2-10,17-18H,11-16H2,1H3,(H,30,33)/b10-7+
InChIKeyZGPDNUMOEBAPRV-JXMROGBWSA-N
XLogP3.28
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide?
The IUPAC name of 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide (CID 59405883) is 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide?
The canonical SMILES for 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide is COc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)N3CCS(=O)(=O)CC3)cc2)c1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide?
The InChIKey is ZGPDNUMOEBAPRV-JXMROGBWSA-N. The full InChI is InChI=1S/C27H27Cl2N3O7S2/c1-39-22-4-2-3-20(17-22)7-10-25-23(28)18-24(29)27(34)32(25)12-11-19-5-8-21(9-6-19)26(33)30-41(37,38)31-13-15-40(35,36)16-14-31/h2-10,17-18H,11-16H2,1H3,(H,30,33)/b10-7+.
What are the key properties of 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide?
4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide has a molecular weight of 640.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide is sourced from PubChem (CID 59405883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).