2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C28H34N4O4S — CID 69080794

IUPAC2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCNCC4)ccc32)cc1
InChIInChI=1S/C28H34N4O4S/c1-19-5-8-23(9-6-19)37(35,36)32-16-15-30-28(34)26(32)18-27(33)31-25-4-2-3-22-17-21(7-10-24(22)25)20-11-13-29-14-12-20/h5-11,17,25-26,29H,2-4,12-16,18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1
InChIKeyCGFGKJJQOQGAQB-CLJLJLNGSA-N
MW522.67 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 69080794) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID69080794
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCNCC4)ccc32)cc1
InChIInChI=1S/C28H34N4O4S/c1-19-5-8-23(9-6-19)37(35,36)32-16-15-30-28(34)26(32)18-27(33)31-25-4-2-3-22-17-21(7-10-24(22)25)20-11-13-29-14-12-20/h5-11,17,25-26,29H,2-4,12-16,18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1
InChIKeyCGFGKJJQOQGAQB-CLJLJLNGSA-N
XLogP2.44
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 69080794) is 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCNCC4)ccc32)cc1.
What is the InChIKey of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is CGFGKJJQOQGAQB-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-19-5-8-23(9-6-19)37(35,36)32-16-15-30-28(34)26(32)18-27(33)31-25-4-2-3-22-17-21(7-10-24(22)25)20-11-13-29-14-12-20/h5-11,17,25-26,29H,2-4,12-16,18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 69080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).