4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide

C23H30N2OS — CID 155697116

IUPAC4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NS(=O)c3ccc(N)cc3)cc1)C2
InChIInChI=1S/C23H30N2OS/c1-16-11-17-13-18(12-16)15-23(2,14-17)19-3-7-21(8-4-19)25-27(26)22-9-5-20(24)6-10-22/h3-10,16-18,25H,11-15,24H2,1-2H3
InChIKeyBHEZQGVCYXSNLZ-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.51
Rot. Bonds4

About 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide

4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide (PubChem CID 155697116) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide.

Molecular Properties

Compound Name4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide
PubChem CID155697116
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NS(=O)c3ccc(N)cc3)cc1)C2
InChIInChI=1S/C23H30N2OS/c1-16-11-17-13-18(12-16)15-23(2,14-17)19-3-7-21(8-4-19)25-27(26)22-9-5-20(24)6-10-22/h3-10,16-18,25H,11-15,24H2,1-2H3
InChIKeyBHEZQGVCYXSNLZ-UHFFFAOYSA-N
XLogP5.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4',4'''-Bi[benzenesulfonanilide]
CID 231867
N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)dibenzenesulfonamide
CID 232092
4-tert-butyl-N-(4-sulfamoylphenyl)benzene-1-sulfonamide
CID 3683067
Benzenesulfonamide, N-4-biphenylyl-
CID 83612
4-amino-N-(4-tert-butylphenyl)benzenesulfonamide
CID 222114
4-cyclohexyl-N-(4-methylphenyl)benzenesulfonamide
CID 766284
4-tert-Butyl-N-p-tolyl-benzenesulfonamide
CID 831075
N-(4-tert-butylphenyl)-3-fluorobenzenesulfonamide
CID 3841967
N,N'-([1,1'-Biphenyl]-4,4'-diyl)bis(4-ethylbenzenesulfonamide)
CID 1358769
4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 597909
4-methyl-N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 300772
4-amino-N-(4-ethylphenyl)-benzene-sulfonamide
CID 16787408

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide?
The IUPAC name of 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide (CID 155697116) is 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide.
What is the SMILES notation for 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide?
The canonical SMILES for 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide is CC1CC2CC(C1)CC(C)(c1ccc(NS(=O)c3ccc(N)cc3)cc1)C2.
What is the InChIKey of 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide?
The InChIKey is BHEZQGVCYXSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-16-11-17-13-18(12-16)15-23(2,14-17)19-3-7-21(8-4-19)25-27(26)22-9-5-20(24)6-10-22/h3-10,16-18,25H,11-15,24H2,1-2H3.
What are the key properties of 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide?
4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide has a molecular weight of 382.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzenesulfinamide is sourced from PubChem (CID 155697116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).