N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide

C24H33N5O6S — CID 174549208

IUPACN-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(Cc3ccc(S(C)(=O)=O)cc3C(=O)N=C(N)N)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N5O6S/c1-33-20-8-6-17(21(34-2)22(20)35-3)15-29-11-9-28(10-12-29)14-16-5-7-18(36(4,31)32)13-19(16)23(30)27-24(25)26/h5-8,13H,9-12,14-15H2,1-4H3,(H4,25,26,27,30)
InChIKeyIFWTVJZNCMXYKU-UHFFFAOYSA-N
MW519.62 g/mol
LogP0.85
Rot. Bonds9

About N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide

N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 174549208) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
PubChem CID174549208
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC NameN-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(Cc3ccc(S(C)(=O)=O)cc3C(=O)N=C(N)N)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N5O6S/c1-33-20-8-6-17(21(34-2)22(20)35-3)15-29-11-9-28(10-12-29)14-16-5-7-18(36(4,31)32)13-19(16)23(30)27-24(25)26/h5-8,13H,9-12,14-15H2,1-4H3,(H4,25,26,27,30)
InChIKeyIFWTVJZNCMXYKU-UHFFFAOYSA-N
XLogP0.85
TPSA149.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 54580484
4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 174535228
N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
CID 57326443
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 174549203

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (CID 174549208) is N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is COc1ccc(CN2CCN(Cc3ccc(S(C)(=O)=O)cc3C(=O)N=C(N)N)CC2)c(OC)c1OC.
What is the InChIKey of N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is IFWTVJZNCMXYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-33-20-8-6-17(21(34-2)22(20)35-3)15-29-11-9-28(10-12-29)14-16-5-7-18(36(4,31)32)13-19(16)23(30)27-24(25)26/h5-8,13H,9-12,14-15H2,1-4H3,(H4,25,26,27,30).
What are the key properties of N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 519.62 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 174549208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).