N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane

C26H35ClN2OS — CID 155697099

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane
SMILESCC.CC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2OS.C2H6/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-29-21-6-4-20(5-7-21)26-15-28;1-2/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28);1-2H3
InChIKeyHREZREPDGBMARS-UHFFFAOYSA-N
MW459.10 g/mol
LogP8.16
Rot. Bonds6

About N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane

N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane (PubChem CID 155697099) has the molecular formula C26H35ClN2OS and a molecular weight of 459.10 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane
PubChem CID155697099
Molecular FormulaC26H35ClN2OS
Molecular Weight459.10 g/mol
Exact Mass458.22
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane
SMILESCC.CC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2OS.C2H6/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-29-21-6-4-20(5-7-21)26-15-28;1-2/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28);1-2H3
InChIKeyHREZREPDGBMARS-UHFFFAOYSA-N
XLogP8.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane with MolForge

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Related Compounds

N-[4-[[4-(1-adamantyl)-2-chlorophenyl]sulfamoyl]phenyl]acetamide
CID 155133690
N-[4-[[2-chloro-4-(3,5-dimethyl-1-adamantyl)phenyl]sulfamoyl]phenyl]acetamide
CID 155133691
N-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]sulfinamoylphenyl]formamide
CID 155134687
ethane;N-[4-[4-(3-ethyl-1-methyl-5-propylcyclohexyl)phenyl]sulfinamoylphenyl]formamide
CID 155696986
N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline
CID 155697013
N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline
CID 155697049
cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine
CID 155697302
N-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]formamide
CID 175194072
N-[4-[4-(3-ethyl-1-methyl-5-propylcyclohexyl)phenyl]sulfinamoylphenyl]formamide
CID 155696987
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide
CID 155697100
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide
CID 155697303

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane (CID 155697099) is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane is CC.CC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(NC=O)cc3)c(Cl)c1)C2.
What is the InChIKey of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane?
The InChIKey is HREZREPDGBMARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2OS.C2H6/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-29-21-6-4-20(5-7-21)26-15-28;1-2/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28);1-2H3.
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane?
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane has a molecular weight of 459.10 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane is sourced from PubChem (CID 155697099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).