2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C23H30N4O6S — CID 3643397

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H30N4O6S/c1-17-5-8-19(9-6-17)34(29,30)27-13-11-26(12-14-27)16-21(28)25-24-15-18-7-10-20(31-2)23(33-4)22(18)32-3/h5-10,15H,11-14,16H2,1-4H3,(H,25,28)
InChIKeyUBKKWPWTTNEXKH-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.48
Rot. Bonds9

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 3643397) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID3643397
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H30N4O6S/c1-17-5-8-19(9-6-17)34(29,30)27-13-11-26(12-14-27)16-21(28)25-24-15-18-7-10-20(31-2)23(33-4)22(18)32-3/h5-10,15H,11-14,16H2,1-4H3,(H,25,28)
InChIKeyUBKKWPWTTNEXKH-UHFFFAOYSA-N
XLogP1.48
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6110062
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140963
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135641651
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3399338
N-[(E)-(4-methoxy-2,3-dimethylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 5338404
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
3-methyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]butanamide
CID 6008336
N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1388948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 3643397) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(C=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UBKKWPWTTNEXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-17-5-8-19(9-6-17)34(29,30)27-13-11-26(12-14-27)16-21(28)25-24-15-18-7-10-20(31-2)23(33-4)22(18)32-3/h5-10,15H,11-14,16H2,1-4H3,(H,25,28).
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 490.58 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3643397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).