N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C29H34N4O5S — CID 126353417

IUPACN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H34N4O5S/c1-22-9-12-26(13-10-22)39(35,36)33(25-11-14-27(37-2)28(19-25)38-3)21-29(34)31-30-24-15-17-32(18-16-24)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,34)
InChIKeyQILIUUCJGXXTGK-UHFFFAOYSA-N
MW550.68 g/mol
LogP3.98
Rot. Bonds10

About N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126353417) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126353417
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H34N4O5S/c1-22-9-12-26(13-10-22)39(35,36)33(25-11-14-27(37-2)28(19-25)38-3)21-29(34)31-30-24-15-17-32(18-16-24)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,34)
InChIKeyQILIUUCJGXXTGK-UHFFFAOYSA-N
XLogP3.98
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126355708
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126340370
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide
CID 126344496
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126334954
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 1021048
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
CID 1041908
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 5145133
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98093408
N-(cycloheptylideneamino)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 1249641
N-(cyclododecylideneamino)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589335
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126353417) is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is QILIUUCJGXXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-22-9-12-26(13-10-22)39(35,36)33(25-11-14-27(37-2)28(19-25)38-3)21-29(34)31-30-24-15-17-32(18-16-24)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,34).
What are the key properties of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 550.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126353417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).