N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

C17H23ClN4O5S — CID 166331796

IUPACN-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)NC(C(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN4O5S/c1-28(26,27)22-10-8-21(9-11-22)15(24)7-6-14(23)20-16(17(19)25)12-2-4-13(18)5-3-12/h2-5,16H,6-11H2,1H3,(H2,19,25)(H,20,23)
InChIKeyHMZGVGXQMVAKIM-UHFFFAOYSA-N
MW430.91 g/mol
LogP-0.13
Rot. Bonds7

About N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 166331796) has the molecular formula C17H23ClN4O5S and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
PubChem CID166331796
Molecular FormulaC17H23ClN4O5S
Molecular Weight430.91 g/mol
Exact Mass430.11
IUPAC NameN-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)NC(C(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN4O5S/c1-28(26,27)22-10-8-21(9-11-22)15(24)7-6-14(23)20-16(17(19)25)12-2-4-13(18)5-3-12/h2-5,16H,6-11H2,1H3,(H2,19,25)(H,20,23)
InChIKeyHMZGVGXQMVAKIM-UHFFFAOYSA-N
XLogP-0.13
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29139997
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]hexanamide
CID 95775930
N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 42534412
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 110278509
N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide
CID 166348073
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
N-[1-(4-chlorophenyl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 55380005
(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 155194895
N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 55363276

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (CID 166331796) is N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is CS(=O)(=O)N1CCN(C(=O)CCC(=O)NC(C(N)=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is HMZGVGXQMVAKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O5S/c1-28(26,27)22-10-8-21(9-11-22)15(24)7-6-14(23)20-16(17(19)25)12-2-4-13(18)5-3-12/h2-5,16H,6-11H2,1H3,(H2,19,25)(H,20,23).
What are the key properties of N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 430.91 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 166331796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).