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

C24H29ClN2OS — CID 155697100

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2OS/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/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28)
InChIKeyOAKAUKMDZJCLDB-UHFFFAOYSA-N
MW429.03 g/mol
LogP7.13
Rot. Bonds6

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

N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide (PubChem CID 155697100) has the molecular formula C24H29ClN2OS and a molecular weight of 429.03 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide
PubChem CID155697100
Molecular FormulaC24H29ClN2OS
Molecular Weight429.03 g/mol
Exact Mass428.17
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2OS/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/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28)
InChIKeyOAKAUKMDZJCLDB-UHFFFAOYSA-N
XLogP7.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.03
LogP ≤ 57.13
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'}

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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
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
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane
CID 155697099
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-[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?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide (CID 155697100) is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide is 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?
The InChIKey is OAKAUKMDZJCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2OS/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/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide?
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide has a molecular weight of 429.03 g/mol, XLogP of 7.13, 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 is sourced from PubChem (CID 155697100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).