2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

C23H33FN2O4S — CID 144522932

IUPAC2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCOc1ccc(S(=O)NC(C)(C)C(=O)NC2C(C)CC3CC2CC(C)(C=O)C3)cc1F
InChIInChI=1S/C23H33FN2O4S/c1-14-8-15-9-16(12-23(4,11-15)13-27)20(14)25-21(28)22(2,3)26-31(29)17-6-7-19(30-5)18(24)10-17/h6-7,10,13-16,20,26H,8-9,11-12H2,1-5H3,(H,25,28)
InChIKeyACLFCOCFRGQACL-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (PubChem CID 144522932) has the molecular formula C23H33FN2O4S and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
PubChem CID144522932
Molecular FormulaC23H33FN2O4S
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESCOc1ccc(S(=O)NC(C)(C)C(=O)NC2C(C)CC3CC2CC(C)(C=O)C3)cc1F
InChIInChI=1S/C23H33FN2O4S/c1-14-8-15-9-16(12-23(4,11-15)13-27)20(14)25-21(28)22(2,3)26-31(29)17-6-7-19(30-5)18(24)10-17/h6-7,10,13-16,20,26H,8-9,11-12H2,1-5H3,(H,25,28)
InChIKeyACLFCOCFRGQACL-UHFFFAOYSA-N
XLogP3.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine
CID 144522768
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384
2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 11682398
4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887144
2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
CID 87391765
N'-[2-(1-adamantyl)acetyl]-2-(3-fluoro-4-methoxyphenyl)acetohydrazide
CID 9326362
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144522571
N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
CID 59684647
cis-(1S,2R)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51708004

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (CID 144522932) is 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is COc1ccc(S(=O)NC(C)(C)C(=O)NC2C(C)CC3CC2CC(C)(C=O)C3)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The InChIKey is ACLFCOCFRGQACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O4S/c1-14-8-15-9-16(12-23(4,11-15)13-27)20(14)25-21(28)22(2,3)26-31(29)17-6-7-19(30-5)18(24)10-17/h6-7,10,13-16,20,26H,8-9,11-12H2,1-5H3,(H,25,28).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide has a molecular weight of 452.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)sulfinylamino]-N-(7-formyl-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is sourced from PubChem (CID 144522932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).