methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate

C31H39NO4S — CID 56988173

IUPACmethyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=C(NS(=O)(=O)CC(c2ccccc2)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H39NO4S/c1-31(2)25-20-28(31)26(18-12-4-5-13-19-30(33)36-3)29(21-25)32-37(34,35)22-27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h4,6-12,14-17,25,27-28,32H,5,13,18-22H2,1-3H3/t25-,28+/m1/s1
InChIKeyMFLZDPHRCVGRJP-NAKRPHOHSA-N
MW521.72 g/mol
LogP6.35
Rot. Bonds12

About methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate

methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate (PubChem CID 56988173) has the molecular formula C31H39NO4S and a molecular weight of 521.72 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
PubChem CID56988173
Molecular FormulaC31H39NO4S
Molecular Weight521.72 g/mol
Exact Mass521.26
IUPAC Namemethyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=C(NS(=O)(=O)CC(c2ccccc2)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H39NO4S/c1-31(2)25-20-28(31)26(18-12-4-5-13-19-30(33)36-3)29(21-25)32-37(34,35)22-27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h4,6-12,14-17,25,27-28,32H,5,13,18-22H2,1-3H3/t25-,28+/m1/s1
InChIKeyMFLZDPHRCVGRJP-NAKRPHOHSA-N
XLogP6.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-[2-(4-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 56989589
7-[6,6-Dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
CID 57051098
7-[3-[2-(3-Fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
CID 57070288
7-[3-[2-(3-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 57084378
6-[6-[2-(3-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid
CID 57106802
6-[6-[2-(4-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid
CID 57106977
7-[3-[2-(4-Fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
CID 57145784
7-[3-[2-(3-Methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 56983940
7-[3-[2-(2,6-Dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
CID 56992083
methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
CID 57008579
7-[6,6-Dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
CID 57039407
7-[3-(2-Phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 57049159

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate (CID 56988173) is methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate is COC(=O)CCCC=CCC1=C(NS(=O)(=O)CC(c2ccccc2)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The InChIKey is MFLZDPHRCVGRJP-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H39NO4S/c1-31(2)25-20-28(31)26(18-12-4-5-13-19-30(33)36-3)29(21-25)32-37(34,35)22-27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h4,6-12,14-17,25,27-28,32H,5,13,18-22H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate has a molecular weight of 521.72 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-3-(2,2-diphenylethylsulfonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate is sourced from PubChem (CID 56988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).