2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C28H33Cl2FN4O4S — CID 69256860

IUPAC2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C28H33Cl2FN4O4S/c29-23-7-5-21(15-24(23)30)40(38,39)35-13-10-32-28(37)26(35)16-27(36)33-25-3-1-2-19-14-18(4-6-22(19)25)17-34-11-8-20(31)9-12-34/h4-7,14-15,20,25-26H,1-3,8-13,16-17H2,(H,32,37)(H,33,36)/t25-,26-/m1/s1
InChIKeyOAGCMJCFXPWDPG-CLJLJLNGSA-N
MW611.57 g/mol
LogP4.00
Rot. Bonds7

About 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 69256860) has the molecular formula C28H33Cl2FN4O4S and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID69256860
Molecular FormulaC28H33Cl2FN4O4S
Molecular Weight611.57 g/mol
Exact Mass610.16
IUPAC Name2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C28H33Cl2FN4O4S/c29-23-7-5-21(15-24(23)30)40(38,39)35-13-10-32-28(37)26(35)16-27(36)33-25-3-1-2-19-14-18(4-6-22(19)25)17-34-11-8-20(31)9-12-34/h4-7,14-15,20,25-26H,1-3,8-13,16-17H2,(H,32,37)(H,33,36)/t25-,26-/m1/s1
InChIKeyOAGCMJCFXPWDPG-CLJLJLNGSA-N
XLogP4.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 69256860) is 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCC(F)CC3)ccc21.
What is the InChIKey of 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is OAGCMJCFXPWDPG-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4S/c29-23-7-5-21(15-24(23)30)40(38,39)35-13-10-32-28(37)26(35)16-27(36)33-25-3-1-2-19-14-18(4-6-22(19)25)17-34-11-8-20(31)9-12-34/h4-7,14-15,20,25-26H,1-3,8-13,16-17H2,(H,32,37)(H,33,36)/t25-,26-/m1/s1.
What are the key properties of 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 611.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 69256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).