4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

C24H28ClN3O4S — CID 5204024

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C24H28ClN3O4S/c25-19-8-10-20(11-9-19)33(31,32)28-16-14-27(15-17-28)24(30)13-12-23(29)26-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-11,22H,3,5,7,12-17H2,(H,26,29)
InChIKeyMGKFHXAIODUJLN-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.15
Rot. Bonds6

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (PubChem CID 5204024) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
PubChem CID5204024
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C24H28ClN3O4S/c25-19-8-10-20(11-9-19)33(31,32)28-16-14-27(15-17-28)24(30)13-12-23(29)26-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-11,22H,3,5,7,12-17H2,(H,26,29)
InChIKeyMGKFHXAIODUJLN-UHFFFAOYSA-N
XLogP3.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (CID 5204024) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCc2ccccc21.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The InChIKey is MGKFHXAIODUJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c25-19-8-10-20(11-9-19)33(31,32)28-16-14-27(15-17-28)24(30)13-12-23(29)26-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-11,22H,3,5,7,12-17H2,(H,26,29).
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide has a molecular weight of 490.03 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is sourced from PubChem (CID 5204024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).