N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline

C23H29ClN2S — CID 155697049

IUPACN-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2
InChIInChI=1S/C23H29ClN2S/c1-15-9-16-11-17(10-15)14-23(2,13-16)18-3-8-22(21(24)12-18)26-27-20-6-4-19(25)5-7-20/h3-8,12,15-17,26H,9-11,13-14,25H2,1-2H3
InChIKeyIGVKDERKIYVGDQ-UHFFFAOYSA-N
MW401.02 g/mol
LogP7.15
Rot. Bonds4

About N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline

N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline (PubChem CID 155697049) has the molecular formula C23H29ClN2S and a molecular weight of 401.02 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline
PubChem CID155697049
Molecular FormulaC23H29ClN2S
Molecular Weight401.02 g/mol
Exact Mass400.17
IUPAC NameN-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2
InChIInChI=1S/C23H29ClN2S/c1-15-9-16-11-17(10-15)14-23(2,13-16)18-3-8-22(21(24)12-18)26-27-20-6-4-19(25)5-7-20/h3-8,12,15-17,26H,9-11,13-14,25H2,1-2H3
InChIKeyIGVKDERKIYVGDQ-UHFFFAOYSA-N
XLogP7.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.02
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-tritylaniline
CID 3502862
4-(Adamantan-1-yl)-2-chloroaniline hydrochloride
CID 42941885
4-(Adamantan-1-yl)-2-chloroaniline
CID 20467591
N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane
CID 143960295
4-[2-[3-[2-(4-Amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
CID 154607977
2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline
CID 155133913
2-Chloro-4-(3,5-dimethyl-1-adamantyl)aniline
CID 155134172
4-amino-N-[2-chloro-4-(3,5-dimethyl-1-adamantyl)phenyl]benzenesulfonamide
CID 155134482
N-[4-(1-adamantyl)-2-chlorophenyl]-4-aminobenzenesulfonamide
CID 155134484
N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline
CID 155697013
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]sulfanylphenyl]formamide;ethane
CID 155697099
4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide
CID 155697116

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline (CID 155697049) is N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline.
What is the SMILES notation for N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The canonical SMILES for N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline is CC1CC2CC(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2.
What is the InChIKey of N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The InChIKey is IGVKDERKIYVGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2S/c1-15-9-16-11-17(10-15)14-23(2,13-16)18-3-8-22(21(24)12-18)26-27-20-6-4-19(25)5-7-20/h3-8,12,15-17,26H,9-11,13-14,25H2,1-2H3.
What are the key properties of N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline?
N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline has a molecular weight of 401.02 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfanyl-2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)aniline is sourced from PubChem (CID 155697049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).