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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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).