(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide

C15H23NO4S — CID 94004654

IUPAC(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-9-6-11-12(7-15(3,4)8-13(11)20-9)16-14(17)10(2)21(5,18)19/h6,10,12H,7-8H2,1-5H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyHPUXEIHYYJQGCY-PWSUYJOCSA-N
MW313.42 g/mol
LogP2.15
Rot. Bonds3

About (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide

(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide (PubChem CID 94004654) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
PubChem CID94004654
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-9-6-11-12(7-15(3,4)8-13(11)20-9)16-14(17)10(2)21(5,18)19/h6,10,12H,7-8H2,1-5H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyHPUXEIHYYJQGCY-PWSUYJOCSA-N
XLogP2.15
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide?
The IUPAC name of (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide (CID 94004654) is (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide.
What is the SMILES notation for (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide?
The canonical SMILES for (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide is Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)[C@@H](C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide?
The InChIKey is HPUXEIHYYJQGCY-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-6-11-12(7-15(3,4)8-13(11)20-9)16-14(17)10(2)21(5,18)19/h6,10,12H,7-8H2,1-5H3,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide?
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide has a molecular weight of 313.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide is sourced from PubChem (CID 94004654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).