N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide

C28H36N2O5S — CID 70666522

IUPACN-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C28H36N2O5S/c1-27(2)25-17-20-21(8-7-9-22(20)31)28(27,3)14-15-30(25)26(32)18-12-13-19(16-18)29-36(33,34)24-11-6-5-10-23(24)35-4/h5-11,18-19,25,29,31H,12-17H2,1-4H3/t18-,19?,25-,28+/m1/s1
InChIKeyZADSUBDTGHGBHT-PAQDAYAISA-N
MW512.67 g/mol
LogP3.99
Rot. Bonds5

About N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide

N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide (PubChem CID 70666522) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
PubChem CID70666522
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC NameN-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C28H36N2O5S/c1-27(2)25-17-20-21(8-7-9-22(20)31)28(27,3)14-15-30(25)26(32)18-12-13-19(16-18)29-36(33,34)24-11-6-5-10-23(24)35-4/h5-11,18-19,25,29,31H,12-17H2,1-4H3/t18-,19?,25-,28+/m1/s1
InChIKeyZADSUBDTGHGBHT-PAQDAYAISA-N
XLogP3.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide (CID 70666522) is N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NC1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1.
What is the InChIKey of N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide?
The InChIKey is ZADSUBDTGHGBHT-PAQDAYAISA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-27(2)25-17-20-21(8-7-9-22(20)31)28(27,3)14-15-30(25)26(32)18-12-13-19(16-18)29-36(33,34)24-11-6-5-10-23(24)35-4/h5-11,18-19,25,29,31H,12-17H2,1-4H3/t18-,19?,25-,28+/m1/s1.
What are the key properties of N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide?
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide has a molecular weight of 512.67 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 70666522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).