2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate

C21H29NO4S — CID 166368742

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29NO4S/c1-14-6-7-16(12-19(14)27(24,25)22(4)5)20(23)26-11-10-15-8-9-17-13-18(15)21(17,2)3/h6-8,12,17-18H,9-11,13H2,1-5H3/t17-,18-/m0/s1
InChIKeyKHLTZGUFUJUKNW-ROUUACIJSA-N
MW391.53 g/mol
LogP3.78
Rot. Bonds6

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate (PubChem CID 166368742) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate
PubChem CID166368742
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29NO4S/c1-14-6-7-16(12-19(14)27(24,25)22(4)5)20(23)26-11-10-15-8-9-17-13-18(15)21(17,2)3/h6-8,12,17-18H,9-11,13H2,1-5H3/t17-,18-/m0/s1
InChIKeyKHLTZGUFUJUKNW-ROUUACIJSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate (CID 166368742) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate is Cc1ccc(C(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate?
The InChIKey is KHLTZGUFUJUKNW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-14-6-7-16(12-19(14)27(24,25)22(4)5)20(23)26-11-10-15-8-9-17-13-18(15)21(17,2)3/h6-8,12,17-18H,9-11,13H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate has a molecular weight of 391.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 166368742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).