2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide

C17H30N2O4S — CID 98718909

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide
SMILESC[C@@H]1CN(S(=O)(=O)CCNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1
InChIInChI=1S/C17H30N2O4S/c1-12-10-19(11-13(2)23-12)24(21,22)6-5-18-17(20)9-16-8-14-3-4-15(16)7-14/h12-16H,3-11H2,1-2H3,(H,18,20)/t12-,13-,14+,15+,16-/m1/s1
InChIKeyMKLDJEGVOUONAK-RBGFHDKUSA-N
MW358.50 g/mol
LogP1.37
Rot. Bonds6

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide (PubChem CID 98718909) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide
PubChem CID98718909
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide
SMILESC[C@@H]1CN(S(=O)(=O)CCNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1
InChIInChI=1S/C17H30N2O4S/c1-12-10-19(11-13(2)23-12)24(21,22)6-5-18-17(20)9-16-8-14-3-4-15(16)7-14/h12-16H,3-11H2,1-2H3,(H,18,20)/t12-,13-,14+,15+,16-/m1/s1
InChIKeyMKLDJEGVOUONAK-RBGFHDKUSA-N
XLogP1.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide (CID 98718909) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide is C[C@@H]1CN(S(=O)(=O)CCNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide?
The InChIKey is MKLDJEGVOUONAK-RBGFHDKUSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-12-10-19(11-13(2)23-12)24(21,22)6-5-18-17(20)9-16-8-14-3-4-15(16)7-14/h12-16H,3-11H2,1-2H3,(H,18,20)/t12-,13-,14+,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide has a molecular weight of 358.50 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]acetamide is sourced from PubChem (CID 98718909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).