2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

C31H31N3O6S — CID 98093408

IUPAC2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H31N3O6S/c1-23-13-16-27(17-14-23)41(36,37)34(26-15-18-29(38-2)30(19-26)39-3)21-31(35)33-32-20-25-11-7-8-12-28(25)40-22-24-9-5-4-6-10-24/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-
InChIKeyKYULCFMOQHKOJV-RGXNXFOYSA-N
MW573.67 g/mol
LogP4.94
Rot. Bonds12

About 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 98093408) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID98093408
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H31N3O6S/c1-23-13-16-27(17-14-23)41(36,37)34(26-15-18-29(38-2)30(19-26)39-3)21-31(35)33-32-20-25-11-7-8-12-28(25)40-22-24-9-5-4-6-10-24/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-
InChIKeyKYULCFMOQHKOJV-RGXNXFOYSA-N
XLogP4.94
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.94
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

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191405
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124534881
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126190758
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3733371
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98095290
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6876860
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6033568
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588796
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 98093408) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2ccccc2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is KYULCFMOQHKOJV-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-23-13-16-27(17-14-23)41(36,37)34(26-15-18-29(38-2)30(19-26)39-3)21-31(35)33-32-20-25-11-7-8-12-28(25)40-22-24-9-5-4-6-10-24/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-.
What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 573.67 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 98093408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).