2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C27H32ClN3O4S3 — CID 91294785

IUPAC2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CC3SCCCS3)ccc21
InChIInChI=1S/C27H32ClN3O4S3/c28-20-6-8-21(9-7-20)38(34,35)31-12-11-29-27(33)24(31)17-25(32)30-23-4-1-3-19-15-18(5-10-22(19)23)16-26-36-13-2-14-37-26/h5-10,15,23-24,26H,1-4,11-14,16-17H2,(H,29,33)(H,30,32)
InChIKeyDDODINRMEYHDIV-UHFFFAOYSA-N
MW594.22 g/mol
LogP4.15
Rot. Bonds7

About 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 91294785) has the molecular formula C27H32ClN3O4S3 and a molecular weight of 594.22 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID91294785
Molecular FormulaC27H32ClN3O4S3
Molecular Weight594.22 g/mol
Exact Mass593.12
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CC3SCCCS3)ccc21
InChIInChI=1S/C27H32ClN3O4S3/c28-20-6-8-21(9-7-20)38(34,35)31-12-11-29-27(33)24(31)17-25(32)30-23-4-1-3-19-15-18(5-10-22(19)23)16-26-36-13-2-14-37-26/h5-10,15,23-24,26H,1-4,11-14,16-17H2,(H,29,33)(H,30,32)
InChIKeyDDODINRMEYHDIV-UHFFFAOYSA-N
XLogP4.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.22
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 91294785) is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CC3SCCCS3)ccc21.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is DDODINRMEYHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S3/c28-20-6-8-21(9-7-20)38(34,35)31-12-11-29-27(33)24(31)17-25(32)30-23-4-1-3-19-15-18(5-10-22(19)23)16-26-36-13-2-14-37-26/h5-10,15,23-24,26H,1-4,11-14,16-17H2,(H,29,33)(H,30,32).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 594.22 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(1,3-dithian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 91294785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).