2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

C21H30ClFN2O2S — CID 144522875

IUPAC2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)NSc1ccc(F)cc1Cl
InChIInChI=1S/C21H30ClFN2O2S/c1-12-7-13-8-14(11-21(4,27)10-13)18(12)24-19(26)20(2,3)25-28-17-6-5-15(23)9-16(17)22/h5-6,9,12-14,18,25,27H,7-8,10-11H2,1-4H3,(H,24,26)
InChIKeyPFUWWRTXXTXQAO-UHFFFAOYSA-N
MW429.00 g/mol
LogP4.55
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (PubChem CID 144522875) has the molecular formula C21H30ClFN2O2S and a molecular weight of 429.00 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
PubChem CID144522875
Molecular FormulaC21H30ClFN2O2S
Molecular Weight429.00 g/mol
Exact Mass428.17
IUPAC Name2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)NSc1ccc(F)cc1Cl
InChIInChI=1S/C21H30ClFN2O2S/c1-12-7-13-8-14(11-21(4,27)10-13)18(12)24-19(26)20(2,3)25-28-17-6-5-15(23)9-16(17)22/h5-6,9,12-14,18,25,27H,7-8,10-11H2,1-4H3,(H,24,26)
InChIKeyPFUWWRTXXTXQAO-UHFFFAOYSA-N
XLogP4.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (CID 144522875) is 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is CC1CC2CC(CC(C)(O)C2)C1NC(=O)C(C)(C)NSc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The InChIKey is PFUWWRTXXTXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O2S/c1-12-7-13-8-14(11-21(4,27)10-13)18(12)24-19(26)20(2,3)25-28-17-6-5-15(23)9-16(17)22/h5-6,9,12-14,18,25,27H,7-8,10-11H2,1-4H3,(H,24,26).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide has a molecular weight of 429.00 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is sourced from PubChem (CID 144522875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).