N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide

C24H23N3O6S — CID 94846831

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-18-5-3-2-4-6-18)16-24(28)26-25-14-19-7-12-22-23(13-19)33-17-32-22/h2-14H,15-17H2,1H3,(H,26,28)/b25-14-
InChIKeyBTKKWYJGEJHDIE-QFEZKATASA-N
MW481.53 g/mol
LogP2.77
Rot. Bonds9

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide (PubChem CID 94846831) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
PubChem CID94846831
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-18-5-3-2-4-6-18)16-24(28)26-25-14-19-7-12-22-23(13-19)33-17-32-22/h2-14H,15-17H2,1H3,(H,26,28)/b25-14-
InChIKeyBTKKWYJGEJHDIE-QFEZKATASA-N
XLogP2.77
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.77
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-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 94846825
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6033568
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126002407
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126004083
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6375088
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3887522
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 3130101
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4563517

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide (CID 94846831) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)Cc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide?
The InChIKey is BTKKWYJGEJHDIE-QFEZKATASA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-18-5-3-2-4-6-18)16-24(28)26-25-14-19-7-12-22-23(13-19)33-17-32-22/h2-14H,15-17H2,1H3,(H,26,28)/b25-14-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide has a molecular weight of 481.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 94846831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).