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

C24H40N4O3S — CID 11518341

IUPACN-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1
InChIInChI=1S/C24H40N4O3S/c1-21(29)25-23-11-8-12-24(19-23)28-17-15-27(16-18-28)14-7-6-13-26(2)32(30,31)20-22-9-4-3-5-10-22/h8,11-12,19,22H,3-7,9-10,13-18,20H2,1-2H3,(H,25,29)
InChIKeyTYHOTEDHXUXEPY-UHFFFAOYSA-N
MW464.68 g/mol
LogP3.39
Rot. Bonds10

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

N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 11518341) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
PubChem CID11518341
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC NameN-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1
InChIInChI=1S/C24H40N4O3S/c1-21(29)25-23-11-8-12-24(19-23)28-17-15-27(16-18-28)14-7-6-13-26(2)32(30,31)20-22-9-4-3-5-10-22/h8,11-12,19,22H,3-7,9-10,13-18,20H2,1-2H3,(H,25,29)
InChIKeyTYHOTEDHXUXEPY-UHFFFAOYSA-N
XLogP3.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.39
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-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide (CID 11518341) is N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1.
What is the InChIKey of N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is TYHOTEDHXUXEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-21(29)25-23-11-8-12-24(19-23)28-17-15-27(16-18-28)14-7-6-13-26(2)32(30,31)20-22-9-4-3-5-10-22/h8,11-12,19,22H,3-7,9-10,13-18,20H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide?
N-[3-[4-[4-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 464.68 g/mol, XLogP of 3.39, 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-[cyclohexylmethylsulfonyl(methyl)amino]butyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 11518341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).