N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

C22H28N4O4S — CID 1388948

IUPACN-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cccc(C(C)=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-17-7-9-21(10-8-17)31(28,29)26-13-11-25(12-14-26)16-22(27)24-23-18(2)19-5-4-6-20(15-19)30-3/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyNHOAFQYZLHRXEC-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.85
Rot. Bonds7

About N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 1388948) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID1388948
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cccc(C(C)=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-17-7-9-21(10-8-17)31(28,29)26-13-11-25(12-14-26)16-22(27)24-23-18(2)19-5-4-6-20(15-19)30-3/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyNHOAFQYZLHRXEC-UHFFFAOYSA-N
XLogP1.85
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-1-ylethylideneamino)acetamide
CID 3509582
N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1417002
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135526850
2-(3-methoxyphenoxy)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 16826979
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3399338
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 6384713
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4007814
N-[(E)-1-(3-methoxyphenyl)ethylideneamino]-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidine-4-carboxamide
CID 23098507
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3643397
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424
N-(3,5-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3243841

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 1388948) is N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is COc1cccc(C(C)=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is NHOAFQYZLHRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-17-7-9-21(10-8-17)31(28,29)26-13-11-25(12-14-26)16-22(27)24-23-18(2)19-5-4-6-20(15-19)30-3/h4-10,15H,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 1388948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).