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

C20H22Cl2N4O3S — CID 6865338

IUPACN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22Cl2N4O3S/c1-15-2-5-17(6-3-15)30(28,29)26-10-8-25(9-11-26)14-20(27)24-23-13-16-4-7-18(21)19(22)12-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)/b23-13+
InChIKeyFBIQMBIDTDJHKI-YDZHTSKRSA-N
MW469.39 g/mol
LogP2.76
Rot. Bonds6

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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 6865338) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID6865338
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22Cl2N4O3S/c1-15-2-5-17(6-3-15)30(28,29)26-10-8-25(9-11-26)14-20(27)24-23-13-16-4-7-18(21)19(22)12-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)/b23-13+
InChIKeyFBIQMBIDTDJHKI-YDZHTSKRSA-N
XLogP2.76
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(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
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 1383029
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
N-[(3,4-dichlorophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2642036
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3643397
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140963

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 6865338) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is FBIQMBIDTDJHKI-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-15-2-5-17(6-3-15)30(28,29)26-10-8-25(9-11-26)14-20(27)24-23-13-16-4-7-18(21)19(22)12-16/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)/b23-13+.
What are the key properties of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 469.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 6865338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).