N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide

C27H29BrN4O4S — CID 126344496

IUPACN-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H29BrN4O4S/c1-36-25-13-12-22(28)18-26(25)37(34,35)32(24-10-6-3-7-11-24)20-27(33)30-29-23-14-16-31(17-15-23)19-21-8-4-2-5-9-21/h2-13,18H,14-17,19-20H2,1H3,(H,30,33)
InChIKeyILJLUAMGJMBHRU-UHFFFAOYSA-N
MW585.52 g/mol
LogP4.42
Rot. Bonds9

About N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide

N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126344496) has the molecular formula C27H29BrN4O4S and a molecular weight of 585.52 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID126344496
Molecular FormulaC27H29BrN4O4S
Molecular Weight585.52 g/mol
Exact Mass584.11
IUPAC NameN-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H29BrN4O4S/c1-36-25-13-12-22(28)18-26(25)37(34,35)32(24-10-6-3-7-11-24)20-27(33)30-29-23-14-16-31(17-15-23)19-21-8-4-2-5-9-21/h2-13,18H,14-17,19-20H2,1H3,(H,30,33)
InChIKeyILJLUAMGJMBHRU-UHFFFAOYSA-N
XLogP4.42
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 54.42
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

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-methylphenyl)sulfonylanilino)acetamide
CID 126340370
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126334954
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126355708
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 1323779
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
CID 1041908
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
CID 124542684
N-(4-bromo-2,6-dimethylphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 100798733
N,N'-bis[(1-benzylpiperidin-4-ylidene)amino]hexanediamide
CID 4198414
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-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide (CID 126344496) is N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is ILJLUAMGJMBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4S/c1-36-25-13-12-22(28)18-26(25)37(34,35)32(24-10-6-3-7-11-24)20-27(33)30-29-23-14-16-31(17-15-23)19-21-8-4-2-5-9-21/h2-13,18H,14-17,19-20H2,1H3,(H,30,33).
What are the key properties of N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide?
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 585.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126344496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).