2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

C22H33ClN2OS — CID 144522717

IUPAC2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCCC1CC2CC(C)CC(C2)C1NC(=O)C(C)(C)NSc1cccc(Cl)c1
InChIInChI=1S/C22H33ClN2OS/c1-5-16-11-15-9-14(2)10-17(12-15)20(16)24-21(26)22(3,4)25-27-19-8-6-7-18(23)13-19/h6-8,13-17,20,25H,5,9-12H2,1-4H3,(H,24,26)
InChIKeyBTOKBIHENYATQG-UHFFFAOYSA-N
MW409.04 g/mol
LogP5.68
Rot. Bonds6

About 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (PubChem CID 144522717) has the molecular formula C22H33ClN2OS and a molecular weight of 409.04 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
PubChem CID144522717
Molecular FormulaC22H33ClN2OS
Molecular Weight409.04 g/mol
Exact Mass408.20
IUPAC Name2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCCC1CC2CC(C)CC(C2)C1NC(=O)C(C)(C)NSc1cccc(Cl)c1
InChIInChI=1S/C22H33ClN2OS/c1-5-16-11-15-9-14(2)10-17(12-15)20(16)24-21(26)22(3,4)25-27-19-8-6-7-18(23)13-19/h6-8,13-17,20,25H,5,9-12H2,1-4H3,(H,24,26)
InChIKeyBTOKBIHENYATQG-UHFFFAOYSA-N
XLogP5.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.04
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522476
N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-1-(quinolin-8-ylsulfanylamino)cyclobutane-1-carboxamide
CID 144523073
2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
CID 144522854
2-(3-chlorophenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine
CID 64736766
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 79559089
2-[(2,4-dimethoxyphenyl)sulfinylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522416
4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
N-(2-adamantyl)-2-[(3,4-dichlorophenyl)sulfonylamino]-2-methylpropanamide
CID 71246401
N-(2-adamantyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5219208
2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66147247
3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
CID 59658127
[2-(3-chlorophenyl)sulfanyl-4-ethylcyclohexyl]methanamine
CID 63404764

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (CID 144522717) is 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is CCC1CC2CC(C)CC(C2)C1NC(=O)C(C)(C)NSc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The InChIKey is BTOKBIHENYATQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2OS/c1-5-16-11-15-9-14(2)10-17(12-15)20(16)24-21(26)22(3,4)25-27-19-8-6-7-18(23)13-19/h6-8,13-17,20,25H,5,9-12H2,1-4H3,(H,24,26).
What are the key properties of 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide has a molecular weight of 409.04 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is sourced from PubChem (CID 144522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).