1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid

C28H27Cl2NO4S — CID 10280608

IUPAC1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C28H27Cl2NO4S/c29-23-10-7-11-24(30)22(23)18-35-20-12-14-21(15-13-20)36-25(19-8-3-1-4-9-19)26(32)31-28(27(33)34)16-5-2-6-17-28/h1,3-4,7-15,25H,2,5-6,16-18H2,(H,31,32)(H,33,34)
InChIKeyUNLIKABUXVCQNT-UHFFFAOYSA-N
MW544.50 g/mol
LogP7.31
Rot. Bonds9

About 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 10280608) has the molecular formula C28H27Cl2NO4S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID10280608
Molecular FormulaC28H27Cl2NO4S
Molecular Weight544.50 g/mol
Exact Mass543.10
IUPAC Name1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C28H27Cl2NO4S/c29-23-10-7-11-24(30)22(23)18-35-20-12-14-21(15-13-20)36-25(19-8-3-1-4-9-19)26(32)31-28(27(33)34)16-5-2-6-17-28/h1,3-4,7-15,25H,2,5-6,16-18H2,(H,31,32)(H,33,34)
InChIKeyUNLIKABUXVCQNT-UHFFFAOYSA-N
XLogP7.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid
CID 142113368
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-methylsulfonyl-2-phenylacetamide
CID 10278412
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide
CID 10184981
2-phenyl-N-(4-phenylmethoxyphenyl)-2-phenylsulfanylacetamide
CID 2905293
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23098886
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
1-(2-phenylmethoxypropanoylamino)cyclohexane-1-carboxylic acid
CID 69315148
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
N-(2-phenoxyethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16547374
(1R)-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51989026
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid (CID 10280608) is 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UNLIKABUXVCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO4S/c29-23-10-7-11-24(30)22(23)18-35-20-12-14-21(15-13-20)36-25(19-8-3-1-4-9-19)26(32)31-28(27(33)34)16-5-2-6-17-28/h1,3-4,7-15,25H,2,5-6,16-18H2,(H,31,32)(H,33,34).
What are the key properties of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 544.50 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).