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

C32H42N6O7S — CID 54770445

IUPACN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C32H42N6O7S/c1-22-6-10-25(11-7-22)46(40,41)36-26-20-23(31(39)35-32(33)34)8-12-27(26)45-19-5-14-37-15-17-38(18-16-37)21-24-9-13-28(42-2)30(44-4)29(24)43-3/h6-13,20,36H,5,14-19,21H2,1-4H3,(H4,33,34,35,39)
InChIKeyAMVZKGKPUOJLBR-UHFFFAOYSA-N
MW654.79 g/mol
LogP2.82
Rot. Bonds14

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

N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (PubChem CID 54770445) has the molecular formula C32H42N6O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
PubChem CID54770445
Molecular FormulaC32H42N6O7S
Molecular Weight654.79 g/mol
Exact Mass654.28
IUPAC NameN-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C32H42N6O7S/c1-22-6-10-25(11-7-22)46(40,41)36-26-20-23(31(39)35-32(33)34)8-12-27(26)45-19-5-14-37-15-17-38(18-16-37)21-24-9-13-28(42-2)30(44-4)29(24)43-3/h6-13,20,36H,5,14-19,21H2,1-4H3,(H4,33,34,35,39)
InChIKeyAMVZKGKPUOJLBR-UHFFFAOYSA-N
XLogP2.82
TPSA171.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (CID 54770445) is N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is COc1ccc(CN2CCN(CCCOc3ccc(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-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The InChIKey is AMVZKGKPUOJLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O7S/c1-22-6-10-25(11-7-22)46(40,41)36-26-20-23(31(39)35-32(33)34)8-12-27(26)45-19-5-14-37-15-17-38(18-16-37)21-24-9-13-28(42-2)30(44-4)29(24)43-3/h6-13,20,36H,5,14-19,21H2,1-4H3,(H4,33,34,35,39).
What are the key properties of N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide has a molecular weight of 654.79 g/mol, XLogP of 2.82, 14 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-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 54770445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).