1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide

C19H27NO4S — CID 100834467

IUPAC1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NC[C@@H](O)Cc1ccccc1)C(=O)C2
InChIInChI=1S/C19H27NO4S/c1-18(2)15-8-9-19(18,17(22)11-15)13-25(23,24)20-12-16(21)10-14-6-4-3-5-7-14/h3-7,15-16,20-21H,8-13H2,1-2H3/t15-,16-,19+/m0/s1
InChIKeyPKPXEBXJTKWLNA-TXPKVOOTSA-N
MW365.50 g/mol
LogP1.90
Rot. Bonds7

About 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide (PubChem CID 100834467) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
PubChem CID100834467
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NC[C@@H](O)Cc1ccccc1)C(=O)C2
InChIInChI=1S/C19H27NO4S/c1-18(2)15-8-9-19(18,17(22)11-15)13-25(23,24)20-12-16(21)10-14-6-4-3-5-7-14/h3-7,15-16,20-21H,8-13H2,1-2H3/t15-,16-,19+/m0/s1
InChIKeyPKPXEBXJTKWLNA-TXPKVOOTSA-N
XLogP1.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S,4S)-4-hydroxy-2-methylpentyl]methanesulfonamide
CID 100845712
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 124588115
N-(1-benzylpiperidin-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2142650
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2142649
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-hydroxy-2-(naphthalen-1-ylsulfonylamino)propanamide
CID 54283206
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-ethylphenyl)methanesulfonamide
CID 5268681
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide?
The IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide (CID 100834467) is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide.
What is the SMILES notation for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide?
The canonical SMILES for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NC[C@@H](O)Cc1ccccc1)C(=O)C2.
What is the InChIKey of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide?
The InChIKey is PKPXEBXJTKWLNA-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-18(2)15-8-9-19(18,17(22)11-15)13-25(23,24)20-12-16(21)10-14-6-4-3-5-7-14/h3-7,15-16,20-21H,8-13H2,1-2H3/t15-,16-,19+/m0/s1.
What are the key properties of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide?
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide is sourced from PubChem (CID 100834467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).