2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide

C23H29N3O4S — CID 4845733

IUPAC2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-18(23(28)24(3)17-20-7-5-4-6-8-20)25-13-15-26(16-14-25)31(29,30)22-11-9-21(10-12-22)19(2)27/h4-12,18H,13-17H2,1-3H3
InChIKeyPOQGNKXGPGGMAK-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.24
Rot. Bonds7

About 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide

2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide (PubChem CID 4845733) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide
PubChem CID4845733
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-18(23(28)24(3)17-20-7-5-4-6-8-20)25-13-15-26(16-14-25)31(29,30)22-11-9-21(10-12-22)19(2)27/h4-12,18H,13-17H2,1-3H3
InChIKeyPOQGNKXGPGGMAK-UHFFFAOYSA-N
XLogP2.24
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide?
The IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide (CID 4845733) is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide?
The InChIKey is POQGNKXGPGGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-18(23(28)24(3)17-20-7-5-4-6-8-20)25-13-15-26(16-14-25)31(29,30)22-11-9-21(10-12-22)19(2)27/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide?
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide has a molecular weight of 443.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 4845733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).