2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide

C31H31N3O8S — CID 126131225

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C31H31N3O8S/c1-38-25-14-16-28(39-2)27(18-25)34(43(36,37)26-15-17-29(40-3)30(19-26)41-4)21-31(35)33-32-20-22-10-12-24(13-11-22)42-23-8-6-5-7-9-23/h5-20H,21H2,1-4H3,(H,33,35)/b32-20-
InChIKeyCAEJFROJCUNZGV-RGXNXFOYSA-N
MW605.67 g/mol
LogP4.86
Rot. Bonds13

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 126131225) has the molecular formula C31H31N3O8S and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
PubChem CID126131225
Molecular FormulaC31H31N3O8S
Molecular Weight605.67 g/mol
Exact Mass605.18
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C31H31N3O8S/c1-38-25-14-16-28(39-2)27(18-25)34(43(36,37)26-15-17-29(40-3)30(19-26)41-4)21-31(35)33-32-20-22-10-12-24(13-11-22)42-23-8-6-5-7-9-23/h5-20H,21H2,1-4H3,(H,33,35)/b32-20-
InChIKeyCAEJFROJCUNZGV-RGXNXFOYSA-N
XLogP4.86
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 126127497
[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126145030
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126115651
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126117774
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135699605
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 126146573
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126152599
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126118158
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126122771
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide (CID 126131225) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is CAEJFROJCUNZGV-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H31N3O8S/c1-38-25-14-16-28(39-2)27(18-25)34(43(36,37)26-15-17-29(40-3)30(19-26)41-4)21-31(35)33-32-20-22-10-12-24(13-11-22)42-23-8-6-5-7-9-23/h5-20H,21H2,1-4H3,(H,33,35)/b32-20-.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 605.67 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).