N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide

C24H34FNO3S — CID 166668578

IUPACN-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide
SMILESCCC1CC2CC(C)CC(COc3cc(F)c(C(=O)NSC4CC4)cc3OC)(C1)C2
InChIInChI=1S/C24H34FNO3S/c1-4-16-8-17-7-15(2)11-24(12-16,13-17)14-29-22-10-20(25)19(9-21(22)28-3)23(27)26-30-18-5-6-18/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,26,27)
InChIKeyXJYBHRDVYWARAD-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.00
Rot. Bonds8

About N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide

N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide (PubChem CID 166668578) has the molecular formula C24H34FNO3S and a molecular weight of 435.61 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide
PubChem CID166668578
Molecular FormulaC24H34FNO3S
Molecular Weight435.61 g/mol
Exact Mass435.22
IUPAC NameN-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide
SMILESCCC1CC2CC(C)CC(COc3cc(F)c(C(=O)NSC4CC4)cc3OC)(C1)C2
InChIInChI=1S/C24H34FNO3S/c1-4-16-8-17-7-15(2)11-24(12-16,13-17)14-29-22-10-20(25)19(9-21(22)28-3)23(27)26-30-18-5-6-18/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,26,27)
InChIKeyXJYBHRDVYWARAD-UHFFFAOYSA-N
XLogP6.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide with MolForge

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Related Compounds

cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid
CID 144996464
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide?
The IUPAC name of N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide (CID 166668578) is N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide?
The canonical SMILES for N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide is CCC1CC2CC(C)CC(COc3cc(F)c(C(=O)NSC4CC4)cc3OC)(C1)C2.
What is the InChIKey of N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide?
The InChIKey is XJYBHRDVYWARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO3S/c1-4-16-8-17-7-15(2)11-24(12-16,13-17)14-29-22-10-20(25)19(9-21(22)28-3)23(27)26-30-18-5-6-18/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,26,27).
What are the key properties of N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide?
N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide has a molecular weight of 435.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-4-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 166668578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).