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

C29H37ClN4O4S — CID 72774021

IUPAC2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CCN3CCCCC3)ccc21
InChIInChI=1S/C29H37ClN4O4S/c30-23-8-10-24(11-9-23)39(37,38)34-18-14-31-29(36)27(34)20-28(35)32-26-6-4-5-22-19-21(7-12-25(22)26)13-17-33-15-2-1-3-16-33/h7-12,19,26-27H,1-6,13-18,20H2,(H,31,36)(H,32,35)
InChIKeyXHMXPFVVSBBMSN-UHFFFAOYSA-N
MW573.16 g/mol
LogP3.44
Rot. Bonds8

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

2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 72774021) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID72774021
Molecular FormulaC29H37ClN4O4S
Molecular Weight573.16 g/mol
Exact Mass572.22
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CCN3CCCCC3)ccc21
InChIInChI=1S/C29H37ClN4O4S/c30-23-8-10-24(11-9-23)39(37,38)34-18-14-31-29(36)27(34)20-28(35)32-26-6-4-5-22-19-21(7-12-25(22)26)13-17-33-15-2-1-3-16-33/h7-12,19,26-27H,1-6,13-18,20H2,(H,31,36)(H,32,35)
InChIKeyXHMXPFVVSBBMSN-UHFFFAOYSA-N
XLogP3.44
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.16
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 72774021) is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCc2cc(CCN3CCCCC3)ccc21.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is XHMXPFVVSBBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4S/c30-23-8-10-24(11-9-23)39(37,38)34-18-14-31-29(36)27(34)20-28(35)32-26-6-4-5-22-19-21(7-12-25(22)26)13-17-33-15-2-1-3-16-33/h7-12,19,26-27H,1-6,13-18,20H2,(H,31,36)(H,32,35).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 573.16 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 72774021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).