N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C25H25N3O5S — CID 43878738

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H25N3O5S/c1-17-4-10-22(12-18(17)2)28(34(3,30)31)15-19-5-8-21(9-6-19)25(29)27-26-14-20-7-11-23-24(13-20)33-16-32-23/h4-14H,15-16H2,1-3H3,(H,27,29)/b26-14+
InChIKeyQDAKBBMPWPOTDL-VULFUBBASA-N
MW479.56 g/mol
LogP3.76
Rot. Bonds7

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 43878738) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID43878738
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H25N3O5S/c1-17-4-10-22(12-18(17)2)28(34(3,30)31)15-19-5-8-21(9-6-19)25(29)27-26-14-20-7-11-23-24(13-20)33-16-32-23/h4-14H,15-16H2,1-3H3,(H,27,29)/b26-14+
InChIKeyQDAKBBMPWPOTDL-VULFUBBASA-N
XLogP3.76
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 92661635
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 43878738) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(N(Cc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is QDAKBBMPWPOTDL-VULFUBBASA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17-4-10-22(12-18(17)2)28(34(3,30)31)15-19-5-8-21(9-6-19)25(29)27-26-14-20-7-11-23-24(13-20)33-16-32-23/h4-14H,15-16H2,1-3H3,(H,27,29)/b26-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 479.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 43878738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).