2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

C30H29N3O5S — CID 126372602

IUPAC2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1cccc(Oc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C30H29N3O5S/c1-23-16-17-28(37-2)29(18-23)39(35,36)33(21-24-10-5-3-6-11-24)22-30(34)32-31-20-25-12-9-15-27(19-25)38-26-13-7-4-8-14-26/h3-20H,21-22H2,1-2H3,(H,32,34)/b31-20+
InChIKeyJUULUBDHRLRQIS-AJBULDERSA-N
MW543.65 g/mol
LogP5.14
Rot. Bonds11

About 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 126372602) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID126372602
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1cccc(Oc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C30H29N3O5S/c1-23-16-17-28(37-2)29(18-23)39(35,36)33(21-24-10-5-3-6-11-24)22-30(34)32-31-20-25-12-9-15-27(19-25)38-26-13-7-4-8-14-26/h3-20H,21-22H2,1-2H3,(H,32,34)/b31-20+
InChIKeyJUULUBDHRLRQIS-AJBULDERSA-N
XLogP5.14
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.14
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-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 92961553
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4563517
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126115890
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372209
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126372784
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 124550664
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126376173
2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3985642
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126118824
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3251589

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 126372602) is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1cccc(Oc2ccccc2)c1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is JUULUBDHRLRQIS-AJBULDERSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-23-16-17-28(37-2)29(18-23)39(35,36)33(21-24-10-5-3-6-11-24)22-30(34)32-31-20-25-12-9-15-27(19-25)38-26-13-7-4-8-14-26/h3-20H,21-22H2,1-2H3,(H,32,34)/b31-20+.
What are the key properties of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 543.65 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126372602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).