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

C29H34N4O3S — CID 126355708

IUPACN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H34N4O3S/c1-22-9-13-28(14-10-22)37(35,36)33(27-12-11-23(2)24(3)19-27)21-29(34)31-30-26-15-17-32(18-16-26)20-25-7-5-4-6-8-25/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,34)
InChIKeyWOTBSZGLWIVANG-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.58
Rot. Bonds8

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

N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126355708) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126355708
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H34N4O3S/c1-22-9-13-28(14-10-22)37(35,36)33(27-12-11-23(2)24(3)19-27)21-29(34)31-30-26-15-17-32(18-16-26)20-25-7-5-4-6-8-25/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,34)
InChIKeyWOTBSZGLWIVANG-UHFFFAOYSA-N
XLogP4.58
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.58
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-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126340370
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126353417
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126334954
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 1021048
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767550
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide
CID 126344496
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(cycloheptylideneamino)acetamide
CID 1370011
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide
CID 126349041
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 2858984

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126355708) is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(Cc3ccccc3)CC2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is WOTBSZGLWIVANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-22-9-13-28(14-10-22)37(35,36)33(27-12-11-23(2)24(3)19-27)21-29(34)31-30-26-15-17-32(18-16-26)20-25-7-5-4-6-8-25/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-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 518.68 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126355708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).