N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C18H21N3O6S — CID 18266925

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21N3O6S/c1-5-15(13-7-9-17(26-3)18(10-13)27-4)19-20-28(24,25)14-8-6-12(2)16(11-14)21(22)23/h6-11,20H,5H2,1-4H3/b19-15+
InChIKeyLDSFLDZVPLDFOD-XDJHFCHBSA-N
MW407.45 g/mol
LogP3.01
Rot. Bonds8

About N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 18266925) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID18266925
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21N3O6S/c1-5-15(13-7-9-17(26-3)18(10-13)27-4)19-20-28(24,25)14-8-6-12(2)16(11-14)21(22)23/h6-11,20H,5H2,1-4H3/b19-15+
InChIKeyLDSFLDZVPLDFOD-XDJHFCHBSA-N
XLogP3.01
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 3373472
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 8826023
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
3,4,5-trimethoxy-N'-(4-methyl-3-nitrophenyl)sulfonylbenzohydrazide
CID 26680885
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
CID 5363591

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 18266925) is N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide is CC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LDSFLDZVPLDFOD-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-5-15(13-7-9-17(26-3)18(10-13)27-4)19-20-28(24,25)14-8-6-12(2)16(11-14)21(22)23/h6-11,20H,5H2,1-4H3/b19-15+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).