(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide

C14H22N2O5S — CID 99813388

IUPAC(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)NS(=O)(=O)Cc2ccon2)C1
InChIInChI=1S/C14H22N2O5S/c1-10-4-3-5-13(8-10)21-11(2)14(17)16-22(18,19)9-12-6-7-20-15-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,16,17)/t10-,11+,13+/m1/s1
InChIKeyHHJCQQUKZRHVFJ-MDZLAQPJSA-N
MW330.41 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide

(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide (PubChem CID 99813388) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide
PubChem CID99813388
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)NS(=O)(=O)Cc2ccon2)C1
InChIInChI=1S/C14H22N2O5S/c1-10-4-3-5-13(8-10)21-11(2)14(17)16-22(18,19)9-12-6-7-20-15-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,16,17)/t10-,11+,13+/m1/s1
InChIKeyHHJCQQUKZRHVFJ-MDZLAQPJSA-N
XLogP1.60
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide?
The IUPAC name of (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide (CID 99813388) is (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide.
What is the SMILES notation for (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide?
The canonical SMILES for (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide is C[C@@H]1CCC[C@H](O[C@@H](C)C(=O)NS(=O)(=O)Cc2ccon2)C1.
What is the InChIKey of (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide?
The InChIKey is HHJCQQUKZRHVFJ-MDZLAQPJSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-10-4-3-5-13(8-10)21-11(2)14(17)16-22(18,19)9-12-6-7-20-15-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,16,17)/t10-,11+,13+/m1/s1.
What are the key properties of (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide?
(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide has a molecular weight of 330.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-(1,2-oxazol-3-ylmethylsulfonyl)propanamide is sourced from PubChem (CID 99813388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).