4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide

C21H27N3O4S2 — CID 26462698

IUPAC4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3cccs3)C(C)C)cc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)20(19-5-4-14-29-19)22-21(26)17-6-8-18(9-7-17)30(27,28)24-12-10-23(11-13-24)16(3)25/h4-9,14-15,20H,10-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyIVEKHQUAVAYZJS-HXUWFJFHSA-N
MW449.60 g/mol
LogP2.73
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide

4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide (PubChem CID 26462698) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
PubChem CID26462698
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3cccs3)C(C)C)cc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)20(19-5-4-14-29-19)22-21(26)17-6-8-18(9-7-17)30(27,28)24-12-10-23(11-13-24)16(3)25/h4-9,14-15,20H,10-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyIVEKHQUAVAYZJS-HXUWFJFHSA-N
XLogP2.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-4-morpholin-4-ylsulfonylbenzamide
CID 9051733
4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25372449
N-(2-methyl-1-thiophen-2-ylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 46613254
4-fluoro-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051637
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55778074
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9051085
1-[4-[4-(1-aminoethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 43102421
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
N-methyl-4-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylethyl)benzamide
CID 24552647
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769582
N-(2-methyl-1-thiophen-2-ylpropyl)-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 24571411

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide (CID 26462698) is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3cccs3)C(C)C)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide?
The InChIKey is IVEKHQUAVAYZJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15(2)20(19-5-4-14-29-19)22-21(26)17-6-8-18(9-7-17)30(27,28)24-12-10-23(11-13-24)16(3)25/h4-9,14-15,20H,10-13H2,1-3H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide?
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide is sourced from PubChem (CID 26462698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).