N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide

C26H31ClN2O2S — CID 176982731

IUPACN-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide
SMILESCSCCc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3C)C2(C)C)cc1
InChIInChI=1S/C26H31ClN2O2S/c1-16-20(12-11-19(15-28)21(16)27)31-24-25(2,3)23(26(24,4)5)29-22(30)18-9-7-17(8-10-18)13-14-32-6/h7-12,23-24H,13-14H2,1-6H3,(H,29,30)
InChIKeyXMGVQBFVRJXUKK-UHFFFAOYSA-N
MW471.07 g/mol
LogP6.04
Rot. Bonds7

About N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide

N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide (PubChem CID 176982731) has the molecular formula C26H31ClN2O2S and a molecular weight of 471.07 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide
PubChem CID176982731
Molecular FormulaC26H31ClN2O2S
Molecular Weight471.07 g/mol
Exact Mass470.18
IUPAC NameN-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide
SMILESCSCCc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3C)C2(C)C)cc1
InChIInChI=1S/C26H31ClN2O2S/c1-16-20(12-11-19(15-28)21(16)27)31-24-25(2,3)23(26(24,4)5)29-22(30)18-9-7-17(8-10-18)13-14-32-6/h7-12,23-24H,13-14H2,1-6H3,(H,29,30)
InChIKeyXMGVQBFVRJXUKK-UHFFFAOYSA-N
XLogP6.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134413851
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 177123129
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide
CID 134414443
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide
CID 176985540
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 171564609
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
4-(5-bromo-2-pyridinyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982652
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide (CID 176982731) is N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide is CSCCc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3C)C2(C)C)cc1.
What is the InChIKey of N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide?
The InChIKey is XMGVQBFVRJXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2S/c1-16-20(12-11-19(15-28)21(16)27)31-24-25(2,3)23(26(24,4)5)29-22(30)18-9-7-17(8-10-18)13-14-32-6/h7-12,23-24H,13-14H2,1-6H3,(H,29,30).
What are the key properties of N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide?
N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide has a molecular weight of 471.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 176982731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).