2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

C28H36N4O5S — CID 54583617

IUPAC2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1
InChIKeyAYOLCKHKBYKEFR-JWQCQUIFSA-N
MW540.69 g/mol
LogP2.50
Rot. Bonds7

About 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 54583617) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID54583617
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1
InChIKeyAYOLCKHKBYKEFR-JWQCQUIFSA-N
XLogP2.50
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 54583617) is 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1.
What is the InChIKey of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is AYOLCKHKBYKEFR-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 540.69 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 54583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).