1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide

C18H27NO4S2 — CID 97417551

IUPAC1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide
SMILESCO[C@H](CNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)c1ccc(C)s1
InChIInChI=1S/C18H27NO4S2/c1-12-5-6-15(24-12)14(23-4)10-19-25(21,22)11-18-8-7-13(9-16(18)20)17(18,2)3/h5-6,13-14,19H,7-11H2,1-4H3/t13-,14-,18-/m1/s1
InChIKeyYYPMMOOIJVTDCW-HBUWYVDXSA-N
MW385.55 g/mol
LogP3.06
Rot. Bonds7

About 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide (PubChem CID 97417551) has the molecular formula C18H27NO4S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide
PubChem CID97417551
Molecular FormulaC18H27NO4S2
Molecular Weight385.55 g/mol
Exact Mass385.14
IUPAC Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide
SMILESCO[C@H](CNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)c1ccc(C)s1
InChIInChI=1S/C18H27NO4S2/c1-12-5-6-15(24-12)14(23-4)10-19-25(21,22)11-18-8-7-13(9-16(18)20)17(18,2)3/h5-6,13-14,19H,7-11H2,1-4H3/t13-,14-,18-/m1/s1
InChIKeyYYPMMOOIJVTDCW-HBUWYVDXSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide with MolForge

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Related Compounds

1-bromo-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide
CID 90598463
N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]cyclohexanesulfonamide
CID 71810393
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
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-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
CID 98193288
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
CID 170691522
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
N-(1-benzylpiperidin-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2142650
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730436

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide (CID 97417551) is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide is CO[C@H](CNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)c1ccc(C)s1.
What is the InChIKey of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide?
The InChIKey is YYPMMOOIJVTDCW-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H27NO4S2/c1-12-5-6-15(24-12)14(23-4)10-19-25(21,22)11-18-8-7-13(9-16(18)20)17(18,2)3/h5-6,13-14,19H,7-11H2,1-4H3/t13-,14-,18-/m1/s1.
What are the key properties of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide?
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide has a molecular weight of 385.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 97417551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).