1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide

C33H47ClN3O5S+ — CID 135476065

IUPAC1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@@H]1C[C@H](c3ccc(Cl)cc3)C(=C=N)[N+](=O)O1)C2
InChIInChI=1S/C33H47ClN3O5S/c1-32(2)24-17-18-33(32,22-43(39,40)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27)30(19-24)41-31-20-28(29(21-35)37(38)42-31)23-13-15-25(34)16-14-23/h13-16,24,26-28,30-31,35H,3-12,17-20,22H2,1-2H3/q+1/t24-,28-,30-,31+,33-/m1/s1
InChIKeyVYYDUMMSOJYWHW-PHAPKVCRSA-N
MW633.28 g/mol
LogP7.50
Rot. Bonds8

About 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide

1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide (PubChem CID 135476065) has the molecular formula C33H47ClN3O5S+ and a molecular weight of 633.28 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
PubChem CID135476065
Molecular FormulaC33H47ClN3O5S+
Molecular Weight633.28 g/mol
Exact Mass632.29
IUPAC Name1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@@H]1C[C@H](c3ccc(Cl)cc3)C(=C=N)[N+](=O)O1)C2
InChIInChI=1S/C33H47ClN3O5S/c1-32(2)24-17-18-33(32,22-43(39,40)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27)30(19-24)41-31-20-28(29(21-35)37(38)42-31)23-13-15-25(34)16-14-23/h13-16,24,26-28,30-31,35H,3-12,17-20,22H2,1-2H3/q+1/t24-,28-,30-,31+,33-/m1/s1
InChIKeyVYYDUMMSOJYWHW-PHAPKVCRSA-N
XLogP7.50
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.28
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide with MolForge

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Related Compounds

[(4R,6R)-4-(4-chlorophenyl)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
CID 10897491
[(4R,6R)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxo-4-phenyloxazinan-2-ium-3-ylidene]methylideneazanide
CID 10995574
[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxo-4-phenyloxazinan-2-ium-3-ylidene]methylideneazanide
CID 11767165
[(4R,6S)-4-(4-chlorophenyl)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
CID 11966633
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135466986
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135507704
1-[(1S,2R,4R)-2-[(4R,6R)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 135545234

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide?
The IUPAC name of 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide (CID 135476065) is 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide.
What is the SMILES notation for 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide?
The canonical SMILES for 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@@H]1C[C@H](c3ccc(Cl)cc3)C(=C=N)[N+](=O)O1)C2.
What is the InChIKey of 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide?
The InChIKey is VYYDUMMSOJYWHW-PHAPKVCRSA-N. The full InChI is InChI=1S/C33H47ClN3O5S/c1-32(2)24-17-18-33(32,22-43(39,40)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27)30(19-24)41-31-20-28(29(21-35)37(38)42-31)23-13-15-25(34)16-14-23/h13-16,24,26-28,30-31,35H,3-12,17-20,22H2,1-2H3/q+1/t24-,28-,30-,31+,33-/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide?
1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide has a molecular weight of 633.28 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide is sourced from PubChem (CID 135476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).