N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide

C18H27N3O4S — CID 4807171

IUPACN-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(C)C
InChIInChI=1S/C18H27N3O4S/c1-13(2)17(19-15(4)22)18(23)20-9-11-21(12-10-20)26(24,25)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,22)
InChIKeyZMPSQOBSJWSLAF-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.99
Rot. Bonds5

About N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide

N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 4807171) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide
PubChem CID4807171
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(C)C
InChIInChI=1S/C18H27N3O4S/c1-13(2)17(19-15(4)22)18(23)20-9-11-21(12-10-20)26(24,25)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,22)
InChIKeyZMPSQOBSJWSLAF-UHFFFAOYSA-N
XLogP0.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide (CID 4807171) is N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(C)C.
What is the InChIKey of N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The InChIKey is ZMPSQOBSJWSLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-13(2)17(19-15(4)22)18(23)20-9-11-21(12-10-20)26(24,25)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,22).
What are the key properties of N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide?
N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 4807171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).