N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide

C26H22N4O5S — CID 5335883

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H22N4O5S/c1-18-7-10-21(11-8-18)36(32,33)30(22-6-2-4-20-5-3-13-27-26(20)22)16-25(31)29-28-15-19-9-12-23-24(14-19)35-17-34-23/h2-15H,16-17H2,1H3,(H,29,31)/b28-15-
InChIKeyDHTVEDNTAIGMAG-MBTHVWNTSA-N
MW502.55 g/mol
LogP3.62
Rot. Bonds7

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide (PubChem CID 5335883) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
PubChem CID5335883
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H22N4O5S/c1-18-7-10-21(11-8-18)36(32,33)30(22-6-2-4-20-5-3-13-27-26(20)22)16-25(31)29-28-15-19-9-12-23-24(14-19)35-17-34-23/h2-15H,16-17H2,1H3,(H,29,31)/b28-15-
InChIKeyDHTVEDNTAIGMAG-MBTHVWNTSA-N
XLogP3.62
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide (CID 5335883) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The InChIKey is DHTVEDNTAIGMAG-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-18-7-10-21(11-8-18)36(32,33)30(22-6-2-4-20-5-3-13-27-26(20)22)16-25(31)29-28-15-19-9-12-23-24(14-19)35-17-34-23/h2-15H,16-17H2,1H3,(H,29,31)/b28-15-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide has a molecular weight of 502.55 g/mol, XLogP of 3.62, 7 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-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide is sourced from PubChem (CID 5335883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).