N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

C32H42Cl3N3O5S — CID 66702945

IUPACN-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NCC1CCC(C(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C32H42Cl3N3O5S/c33-26-18-28(34)32(29(35)19-26)44(40,41)38-13-5-4-8-27(38)21-43-22-30(39)36-20-23-9-11-25(12-10-23)31(24-6-2-1-3-7-24)37-14-16-42-17-15-37/h1-3,6-7,18-19,23,25,27,31H,4-5,8-17,20-22H2,(H,36,39)
InChIKeyJXVPJVKMQJLBLF-UHFFFAOYSA-N
MW687.13 g/mol
LogP6.20
Rot. Bonds11

About N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (PubChem CID 66702945) has the molecular formula C32H42Cl3N3O5S and a molecular weight of 687.13 g/mol. Its IUPAC name is N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
PubChem CID66702945
Molecular FormulaC32H42Cl3N3O5S
Molecular Weight687.13 g/mol
Exact Mass685.19
IUPAC NameN-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NCC1CCC(C(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C32H42Cl3N3O5S/c33-26-18-28(34)32(29(35)19-26)44(40,41)38-13-5-4-8-27(38)21-43-22-30(39)36-20-23-9-11-25(12-10-23)31(24-6-2-1-3-7-24)37-14-16-42-17-15-37/h1-3,6-7,18-19,23,25,27,31H,4-5,8-17,20-22H2,(H,36,39)
InChIKeyJXVPJVKMQJLBLF-UHFFFAOYSA-N
XLogP6.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.13
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The IUPAC name of N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (CID 66702945) is N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.
What is the SMILES notation for N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The canonical SMILES for N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is O=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NCC1CCC(C(c2ccccc2)N2CCOCC2)CC1.
What is the InChIKey of N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The InChIKey is JXVPJVKMQJLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl3N3O5S/c33-26-18-28(34)32(29(35)19-26)44(40,41)38-13-5-4-8-27(38)21-43-22-30(39)36-20-23-9-11-25(12-10-23)31(24-6-2-1-3-7-24)37-14-16-42-17-15-37/h1-3,6-7,18-19,23,25,27,31H,4-5,8-17,20-22H2,(H,36,39).
What are the key properties of N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide has a molecular weight of 687.13 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]methyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is sourced from PubChem (CID 66702945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).