4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide

C38H52N2O4S2 — CID 101088362

IUPAC4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2=C(CCC3=C(CNS(=O)(=O)c4ccc(C)cc4)C4CCC3(C)C4(C)C)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C38H52N2O4S2/c1-25-9-13-27(14-10-25)45(41,42)39-23-29-31-19-21-37(7,35(31,3)4)33(29)17-18-34-30(32-20-22-38(34,8)36(32,5)6)24-40-46(43,44)28-15-11-26(2)12-16-28/h9-16,31-32,39-40H,17-24H2,1-8H3
InChIKeyRWDDOLXYUJWOJG-UHFFFAOYSA-N
MW664.98 g/mol
LogP7.85
Rot. Bonds11

About 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide

4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide (PubChem CID 101088362) has the molecular formula C38H52N2O4S2 and a molecular weight of 664.98 g/mol. Its IUPAC name is 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide
PubChem CID101088362
Molecular FormulaC38H52N2O4S2
Molecular Weight664.98 g/mol
Exact Mass664.34
IUPAC Name4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2=C(CCC3=C(CNS(=O)(=O)c4ccc(C)cc4)C4CCC3(C)C4(C)C)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C38H52N2O4S2/c1-25-9-13-27(14-10-25)45(41,42)39-23-29-31-19-21-37(7,35(31,3)4)33(29)17-18-34-30(32-20-22-38(34,8)36(32,5)6)24-40-46(43,44)28-15-11-26(2)12-16-28/h9-16,31-32,39-40H,17-24H2,1-8H3
InChIKeyRWDDOLXYUJWOJG-UHFFFAOYSA-N
XLogP7.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 16681770
N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 11727114
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate
CID 14649069
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 113313712
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
N-[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 23248440
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[(3R)-3-ethyl-4,4-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 134950538

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide (CID 101088362) is 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2=C(CCC3=C(CNS(=O)(=O)c4ccc(C)cc4)C4CCC3(C)C4(C)C)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide?
The InChIKey is RWDDOLXYUJWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O4S2/c1-25-9-13-27(14-10-25)45(41,42)39-23-29-31-19-21-37(7,35(31,3)4)33(29)17-18-34-30(32-20-22-38(34,8)36(32,5)6)24-40-46(43,44)28-15-11-26(2)12-16-28/h9-16,31-32,39-40H,17-24H2,1-8H3.
What are the key properties of 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide?
4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide has a molecular weight of 664.98 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide is sourced from PubChem (CID 101088362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).