2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide

C23H29N3O5S — CID 4842947

IUPAC2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-18(27)22(16-19-6-4-3-5-7-19)24-23(28)17-25-12-14-26(15-13-25)32(29,30)21-10-8-20(31-2)9-11-21/h3-11,22H,12-17H2,1-2H3,(H,24,28)
InChIKeyRKDHWXVEKFQEQB-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.32
Rot. Bonds9

About 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 4842947) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID4842947
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-18(27)22(16-19-6-4-3-5-7-19)24-23(28)17-25-12-14-26(15-13-25)32(29,30)21-10-8-20(31-2)9-11-21/h3-11,22H,12-17H2,1-2H3,(H,24,28)
InChIKeyRKDHWXVEKFQEQB-UHFFFAOYSA-N
XLogP1.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide (CID 4842947) is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide is COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(Cc3ccccc3)C(C)=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is RKDHWXVEKFQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-18(27)22(16-19-6-4-3-5-7-19)24-23(28)17-25-12-14-26(15-13-25)32(29,30)21-10-8-20(31-2)9-11-21/h3-11,22H,12-17H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4842947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).