2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

C30H29N3O5S — CID 6033568

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S/c1-37-27-16-18-28(19-17-27)39(35,36)33(21-24-10-4-2-5-11-24)22-30(34)32-31-20-26-14-8-9-15-29(26)38-23-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,32,34)/b31-20-
InChIKeyUXNPJSRGNUMGSP-GTWSWNCMSA-N
MW543.65 g/mol
LogP4.62
Rot. Bonds12

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6033568) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID6033568
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S/c1-37-27-16-18-28(19-17-27)39(35,36)33(21-24-10-4-2-5-11-24)22-30(34)32-31-20-26-14-8-9-15-29(26)38-23-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,32,34)/b31-20-
InChIKeyUXNPJSRGNUMGSP-GTWSWNCMSA-N
XLogP4.62
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.62
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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3733371
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126078159
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 94846825
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191405
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136764592
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126064432
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 25251468
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126067077

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6033568) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UXNPJSRGNUMGSP-GTWSWNCMSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-37-27-16-18-28(19-17-27)39(35,36)33(21-24-10-4-2-5-11-24)22-30(34)32-31-20-26-14-8-9-15-29(26)38-23-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,32,34)/b31-20-.
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 543.65 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6033568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).