N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide

C19H30N4O4S2 — CID 134064822

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C19H30N4O4S2/c1-29(25,26)23-8-6-22(7-9-23)18-4-2-17(3-5-18)20-19(24)16-28-15-12-21-10-13-27-14-11-21/h2-5H,6-16H2,1H3,(H,20,24)
InChIKeyJPFPPAJIPZRHGQ-UHFFFAOYSA-N
MW442.61 g/mol
LogP0.77
Rot. Bonds8

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide (PubChem CID 134064822) has the molecular formula C19H30N4O4S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide
PubChem CID134064822
Molecular FormulaC19H30N4O4S2
Molecular Weight442.61 g/mol
Exact Mass442.17
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C19H30N4O4S2/c1-29(25,26)23-8-6-22(7-9-23)18-4-2-17(3-5-18)20-19(24)16-28-15-12-21-10-13-27-14-11-21/h2-5H,6-16H2,1H3,(H,20,24)
InChIKeyJPFPPAJIPZRHGQ-UHFFFAOYSA-N
XLogP0.77
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
2-morpholin-4-yl-N-[4-[(2-propylsulfanylacetyl)amino]phenyl]acetamide
CID 55831217
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016826
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4238927
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
1-methylsulfonyl-N-(4-morpholin-4-ylphenyl)azetidine-3-carboxamide
CID 90513233
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754
2-(2-morpholin-4-ylethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 43816686

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide (CID 134064822) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSCCN3CCOCC3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide?
The InChIKey is JPFPPAJIPZRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S2/c1-29(25,26)23-8-6-22(7-9-23)18-4-2-17(3-5-18)20-19(24)16-28-15-12-21-10-13-27-14-11-21/h2-5H,6-16H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide has a molecular weight of 442.61 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide is sourced from PubChem (CID 134064822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).