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

C23H25Cl2NO4S — CID 142113368

IUPAC1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C23H25Cl2NO4S/c1-15(21(27)26-23(22(28)29)12-3-2-4-13-23)31-17-10-8-16(9-11-17)30-14-18-19(24)6-5-7-20(18)25/h5-11,15H,2-4,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyIKKJPYCUDAONKI-UHFFFAOYSA-N
MW482.43 g/mol
LogP5.96
Rot. Bonds8

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

1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 142113368) has the molecular formula C23H25Cl2NO4S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid
PubChem CID142113368
Molecular FormulaC23H25Cl2NO4S
Molecular Weight482.43 g/mol
Exact Mass481.09
IUPAC Name1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C23H25Cl2NO4S/c1-15(21(27)26-23(22(28)29)12-3-2-4-13-23)31-17-10-8-16(9-11-17)30-14-18-19(24)6-5-7-20(18)25/h5-11,15H,2-4,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyIKKJPYCUDAONKI-UHFFFAOYSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate
CID 24860043
1-[[2-[4-[(2,6-Dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid
CID 10141835
1-[[2-[4-[(2,6-Dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclohexane-1-carboxylic acid
CID 10280608
Ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate
CID 23078144
Ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate
CID 23078185
Ethyl 5-[4-(3-benzyloxyphenylthio)-2-chlorophenyl]-2-methoxycarbonylamino-2-methylpentanoate
CID 23078198
Ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate
CID 23094213
(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 69335815
5-[2-Chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid
CID 90920203
5-[2-Chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid
CID 91171380
4-[2-Chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid
CID 91340505
5-[2-Chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid
CID 91422404

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid (CID 142113368) is 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid is CC(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IKKJPYCUDAONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4S/c1-15(21(27)26-23(22(28)29)12-3-2-4-13-23)31-17-10-8-16(9-11-17)30-14-18-19(24)6-5-7-20(18)25/h5-11,15H,2-4,12-14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid?
1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 482.43 g/mol, XLogP of 5.96, 8 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]sulfanylpropanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).