N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide

C31H40N6O7S — CID 54770012

IUPACN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C31H40N6O7S/c1-21-5-9-24(10-6-21)45(39,40)35-25-19-22(30(38)34-31(32)33)7-11-26(25)44-18-17-36-13-15-37(16-14-36)20-23-8-12-27(41-2)29(43-4)28(23)42-3/h5-12,19,35H,13-18,20H2,1-4H3,(H4,32,33,34,38)
InChIKeyZWWMKZCRQWIVFE-UHFFFAOYSA-N
MW640.76 g/mol
LogP2.43
Rot. Bonds13

About N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide

N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54770012) has the molecular formula C31H40N6O7S and a molecular weight of 640.76 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
PubChem CID54770012
Molecular FormulaC31H40N6O7S
Molecular Weight640.76 g/mol
Exact Mass640.27
IUPAC NameN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C31H40N6O7S/c1-21-5-9-24(10-6-21)45(39,40)35-25-19-22(30(38)34-31(32)33)7-11-26(25)44-18-17-36-13-15-37(16-14-36)20-23-8-12-27(41-2)29(43-4)28(23)42-3/h5-12,19,35H,13-18,20H2,1-4H3,(H4,32,33,34,38)
InChIKeyZWWMKZCRQWIVFE-UHFFFAOYSA-N
XLogP2.43
TPSA171.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54770012) is N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The InChIKey is ZWWMKZCRQWIVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O7S/c1-21-5-9-24(10-6-21)45(39,40)35-25-19-22(30(38)34-31(32)33)7-11-26(25)44-18-17-36-13-15-37(16-14-36)20-23-8-12-27(41-2)29(43-4)28(23)42-3/h5-12,19,35H,13-18,20H2,1-4H3,(H4,32,33,34,38).
What are the key properties of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 640.76 g/mol, XLogP of 2.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54770012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).