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

C29H31Cl2N3O5S — CID 59405843

IUPACN-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide
SMILESCOc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)NC3CCCCC3)cc2)c1
InChIInChI=1S/C29H31Cl2N3O5S/c1-39-24-9-5-6-21(18-24)12-15-27-25(30)19-26(31)29(36)34(27)17-16-20-10-13-22(14-11-20)28(35)33-40(37,38)32-23-7-3-2-4-8-23/h5-6,9-15,18-19,23,32H,2-4,7-8,16-17H2,1H3,(H,33,35)/b15-12+
InChIKeyYBLAFGHLNLMTRT-NTCAYCPXSA-N
MW604.56 g/mol
LogP5.47
Rot. Bonds10

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

N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide (PubChem CID 59405843) has the molecular formula C29H31Cl2N3O5S and a molecular weight of 604.56 g/mol. Its IUPAC name is N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound NameN-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide
PubChem CID59405843
Molecular FormulaC29H31Cl2N3O5S
Molecular Weight604.56 g/mol
Exact Mass603.14
IUPAC NameN-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide
SMILESCOc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)NC3CCCCC3)cc2)c1
InChIInChI=1S/C29H31Cl2N3O5S/c1-39-24-9-5-6-21(18-24)12-15-27-25(30)19-26(31)29(36)34(27)17-16-20-10-13-22(14-11-20)28(35)33-40(37,38)32-23-7-3-2-4-8-23/h5-6,9-15,18-19,23,32H,2-4,7-8,16-17H2,1H3,(H,33,35)/b15-12+
InChIKeyYBLAFGHLNLMTRT-NTCAYCPXSA-N
XLogP5.47
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide?
The IUPAC name of N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide (CID 59405843) is N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide.
What is the SMILES notation for N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide?
The canonical SMILES for N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide is COc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)NS(=O)(=O)NC3CCCCC3)cc2)c1.
What is the InChIKey of N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide?
The InChIKey is YBLAFGHLNLMTRT-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5S/c1-39-24-9-5-6-21(18-24)12-15-27-25(30)19-26(31)29(36)34(27)17-16-20-10-13-22(14-11-20)28(35)33-40(37,38)32-23-7-3-2-4-8-23/h5-6,9-15,18-19,23,32H,2-4,7-8,16-17H2,1H3,(H,33,35)/b15-12+.
What are the key properties of N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide?
N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide has a molecular weight of 604.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylsulfamoyl)-4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 59405843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).