N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline

C25H33ClN2S — CID 155697013

IUPACN-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline
SMILESCC1CC2(C)CC(C)(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2
InChIInChI=1S/C25H33ClN2S/c1-17-12-23(2)14-24(3,13-17)16-25(4,15-23)18-5-10-22(21(26)11-18)28-29-20-8-6-19(27)7-9-20/h5-11,17,28H,12-16,27H2,1-4H3
InChIKeyVZZXCQXQVOGRLJ-UHFFFAOYSA-N
MW429.07 g/mol
LogP7.93
Rot. Bonds4

About N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline

N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline (PubChem CID 155697013) has the molecular formula C25H33ClN2S and a molecular weight of 429.07 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline
PubChem CID155697013
Molecular FormulaC25H33ClN2S
Molecular Weight429.07 g/mol
Exact Mass428.21
IUPAC NameN-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline
SMILESCC1CC2(C)CC(C)(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2
InChIInChI=1S/C25H33ClN2S/c1-17-12-23(2)14-24(3,13-17)16-25(4,15-23)18-5-10-22(21(26)11-18)28-29-20-8-6-19(27)7-9-20/h5-11,17,28H,12-16,27H2,1-4H3
InChIKeyVZZXCQXQVOGRLJ-UHFFFAOYSA-N
XLogP7.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.07
LogP ≤ 57.93
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'}

Analyze N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline with MolForge

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Related Compounds

4-(Adamantan-1-yl)-2-chloroaniline
CID 20467591
4-[2-[3,5-Bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
CID 139924679
N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane
CID 143960295
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-(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
4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide
CID 155697116
4-[2-[3-[2-(4-Amino-3-chlorocyclohexa-2,4-dien-1-yl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
CID 169918785
4-[2-[3-[2-(4-Aminophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
CID 169919143

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline (CID 155697013) is N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline.
What is the SMILES notation for N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The canonical SMILES for N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline is CC1CC2(C)CC(C)(C1)CC(C)(c1ccc(NSc3ccc(N)cc3)c(Cl)c1)C2.
What is the InChIKey of N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline?
The InChIKey is VZZXCQXQVOGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2S/c1-17-12-23(2)14-24(3,13-17)16-25(4,15-23)18-5-10-22(21(26)11-18)28-29-20-8-6-19(27)7-9-20/h5-11,17,28H,12-16,27H2,1-4H3.
What are the key properties of N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline?
N-(4-aminophenyl)sulfanyl-2-chloro-4-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline has a molecular weight of 429.07 g/mol, XLogP of 7.93, 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-(1,3,5,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)aniline is sourced from PubChem (CID 155697013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).