1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine

C22H26F3N4O4S- — CID 175091670

IUPAC1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine
SMILESCOC1(C)CN(N(c2ccc(C(F)(F)F)cc2C(=O)NC23CCC(C#N)(CC2)CC3)S(=O)[O-])C1
InChIInChI=1S/C22H27F3N4O4S/c1-19(33-2)13-28(14-19)29(34(31)32)17-4-3-15(22(23,24)25)11-16(17)18(30)27-21-8-5-20(12-26,6-9-21)7-10-21/h3-4,11H,5-10,13-14H2,1-2H3,(H,27,30)(H,31,32)/p-1
InChIKeyJQZRBIOBZOTNRY-UHFFFAOYSA-M
MW499.54 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine

1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine (PubChem CID 175091670) has the molecular formula C22H26F3N4O4S- and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine.

Molecular Properties

Compound Name1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine
PubChem CID175091670
Molecular FormulaC22H26F3N4O4S-
Molecular Weight499.54 g/mol
Exact Mass499.16
IUPAC Name1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine
SMILESCOC1(C)CN(N(c2ccc(C(F)(F)F)cc2C(=O)NC23CCC(C#N)(CC2)CC3)S(=O)[O-])C1
InChIInChI=1S/C22H27F3N4O4S/c1-19(33-2)13-28(14-19)29(34(31)32)17-4-3-15(22(23,24)25)11-16(17)18(30)27-21-8-5-20(12-26,6-9-21)7-10-21/h3-4,11H,5-10,13-14H2,1-2H3,(H,27,30)(H,31,32)/p-1
InChIKeyJQZRBIOBZOTNRY-UHFFFAOYSA-M
XLogP3.29
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine with MolForge

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Related Compounds

N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
CID 146747386
N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
CID 170190452
2-hydrazinyl-N-(1-methylcyclopropyl)-5-(trifluoromethyl)benzamide
CID 113486012
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
CID 163371746
N-(1-bicyclo[1.1.1]pentanyl)-2-[(1-methylcyclopropyl)sulfonylamino]-4-(trifluoromethyl)benzamide
CID 153282084
N-(1-ethylcyclobutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697230
2-(benzylsulfonylamino)-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)benzamide
CID 150709311
2-chloro-N-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 124848979
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
2-(tert-butylsulfonylamino)-N-(4-methoxy-2-bicyclo[2.1.1]hexanyl)-5-(trifluoromethyl)benzamide
CID 170190719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine?
The IUPAC name of 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine (CID 175091670) is 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine.
What is the SMILES notation for 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine?
The canonical SMILES for 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine is COC1(C)CN(N(c2ccc(C(F)(F)F)cc2C(=O)NC23CCC(C#N)(CC2)CC3)S(=O)[O-])C1.
What is the InChIKey of 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine?
The InChIKey is JQZRBIOBZOTNRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27F3N4O4S/c1-19(33-2)13-28(14-19)29(34(31)32)17-4-3-15(22(23,24)25)11-16(17)18(30)27-21-8-5-20(12-26,6-9-21)7-10-21/h3-4,11H,5-10,13-14H2,1-2H3,(H,27,30)(H,31,32)/p-1.
What are the key properties of 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine?
1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine has a molecular weight of 499.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine is sourced from PubChem (CID 175091670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).