N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide

C21H36N4O3S — CID 10093856

IUPACN-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1
InChIInChI=1S/C21H36N4O3S/c1-18(2)17-29(27,28)23(4)10-5-6-11-24-12-14-25(15-13-24)21-9-7-8-20(16-21)22-19(3)26/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,22,26)
InChIKeyRSYFEHSGTZNRPM-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.46
Rot. Bonds10

About N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide

N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 10093856) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
PubChem CID10093856
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC NameN-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1
InChIInChI=1S/C21H36N4O3S/c1-18(2)17-29(27,28)23(4)10-5-6-11-24-12-14-25(15-13-24)21-9-7-8-20(16-21)22-19(3)26/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,22,26)
InChIKeyRSYFEHSGTZNRPM-UHFFFAOYSA-N
XLogP2.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide (CID 10093856) is N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1.
What is the InChIKey of N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is RSYFEHSGTZNRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-18(2)17-29(27,28)23(4)10-5-6-11-24-12-14-25(15-13-24)21-9-7-8-20(16-21)22-19(3)26/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,22,26).
What are the key properties of N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 424.61 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[methyl(2-methylpropylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 10093856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).