1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide

C28H44N2O6S2 — CID 101248125

IUPAC1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCc1ccc(CNS(=O)(=O)C[C@]34CC[C@@H](C[C@H]3O)C4(C)C)cc1)[C@H](O)C2
InChIInChI=1S/C28H44N2O6S2/c1-25(2)21-9-11-27(25,23(31)13-21)17-37(33,34)29-15-19-5-7-20(8-6-19)16-30-38(35,36)18-28-12-10-22(14-24(28)32)26(28,3)4/h5-8,21-24,29-32H,9-18H2,1-4H3/t21-,22-,23+,24+,27+,28+/m0/s1
InChIKeyRQBJXHDBHQTXPM-XGWIELIWSA-N
MW568.80 g/mol
LogP2.90
Rot. Bonds10

About 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide

1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide (PubChem CID 101248125) has the molecular formula C28H44N2O6S2 and a molecular weight of 568.80 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
PubChem CID101248125
Molecular FormulaC28H44N2O6S2
Molecular Weight568.80 g/mol
Exact Mass568.26
IUPAC Name1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCc1ccc(CNS(=O)(=O)C[C@]34CC[C@@H](C[C@H]3O)C4(C)C)cc1)[C@H](O)C2
InChIInChI=1S/C28H44N2O6S2/c1-25(2)21-9-11-27(25,23(31)13-21)17-37(33,34)29-15-19-5-7-20(8-6-19)16-30-38(35,36)18-28-12-10-22(14-24(28)32)26(28,3)4/h5-8,21-24,29-32H,9-18H2,1-4H3/t21-,22-,23+,24+,27+,28+/m0/s1
InChIKeyRQBJXHDBHQTXPM-XGWIELIWSA-N
XLogP2.90
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide (CID 101248125) is 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCc1ccc(CNS(=O)(=O)C[C@]34CC[C@@H](C[C@H]3O)C4(C)C)cc1)[C@H](O)C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide?
The InChIKey is RQBJXHDBHQTXPM-XGWIELIWSA-N. The full InChI is InChI=1S/C28H44N2O6S2/c1-25(2)21-9-11-27(25,23(31)13-21)17-37(33,34)29-15-19-5-7-20(8-6-19)16-30-38(35,36)18-28-12-10-22(14-24(28)32)26(28,3)4/h5-8,21-24,29-32H,9-18H2,1-4H3/t21-,22-,23+,24+,27+,28+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide?
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 568.80 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 101248125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).