N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

C17H24N4O5S — CID 42534412

IUPACN-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCC(=O)Nc1cccc(NC(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H24N4O5S/c1-13(22)18-14-4-3-5-15(12-14)19-16(23)6-7-17(24)20-8-10-21(11-9-20)27(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCKUFLBPDPNSLSJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.47
Rot. Bonds6

About N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 42534412) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
PubChem CID42534412
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC NameN-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCC(=O)Nc1cccc(NC(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H24N4O5S/c1-13(22)18-14-4-3-5-15(12-14)19-16(23)6-7-17(24)20-8-10-21(11-9-20)27(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCKUFLBPDPNSLSJ-UHFFFAOYSA-N
XLogP0.47
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
N-[3-[[3-(azepan-1-yl)-3-oxopropyl]sulfonylamino]phenyl]acetamide
CID 110416843
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
N-[3-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenyl]acetamide
CID 110408469
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide
CID 166346509
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
N-(3-acetamidophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942818
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38258813
N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 62992900
N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29139997
N-[3-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 113078194

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (CID 42534412) is N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is CC(=O)Nc1cccc(NC(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is CKUFLBPDPNSLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-13(22)18-14-4-3-5-15(12-14)19-16(23)6-7-17(24)20-8-10-21(11-9-20)27(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 396.47 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 42534412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).