2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide

C23H29N3O7S — CID 100606326

IUPAC2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc3c(c2)OCC(C)(C)CO3)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-23(2)14-32-19-8-6-16(10-21(19)33-15-23)12-24-25-22(27)13-26(3)34(28,29)17-7-9-18(30-4)20(11-17)31-5/h6-12H,13-15H2,1-5H3,(H,25,27)/b24-12-
InChIKeyUWNLRBPLTULEJX-MSXFZWOLSA-N
MW491.57 g/mol
LogP2.27
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide

2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide (PubChem CID 100606326) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide
PubChem CID100606326
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc3c(c2)OCC(C)(C)CO3)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-23(2)14-32-19-8-6-16(10-21(19)33-15-23)12-24-25-22(27)13-26(3)34(28,29)17-7-9-18(30-4)20(11-17)31-5/h6-12H,13-15H2,1-5H3,(H,25,27)/b24-12-
InChIKeyUWNLRBPLTULEJX-MSXFZWOLSA-N
XLogP2.27
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
CID 100606308
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 92511381
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 92519550
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 5217323
N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 92908846
N-[(3-hydroxyphenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3691691
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135816226
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6037281
[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126146284
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 126132908
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide (CID 100606326) is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc3c(c2)OCC(C)(C)CO3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide?
The InChIKey is UWNLRBPLTULEJX-MSXFZWOLSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-23(2)14-32-19-8-6-16(10-21(19)33-15-23)12-24-25-22(27)13-26(3)34(28,29)17-7-9-18(30-4)20(11-17)31-5/h6-12H,13-15H2,1-5H3,(H,25,27)/b24-12-.
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide?
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide has a molecular weight of 491.57 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide is sourced from PubChem (CID 100606326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).