5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide

C20H23N7O6S2 — CID 156697497

IUPAC5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCCNCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N7O6S2/c21-25-24-16-4-5-18(26(30)31)17(11-16)20(29)23-7-9-35-34-8-1-6-22-12-14-2-3-15(13-28)19(10-14)27(32)33/h2-5,10-11,22,28H,1,6-9,12-13H2,(H,23,29)
InChIKeyORCOIGCDMNPNPV-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.23
Rot. Bonds15

About 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide

5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide (PubChem CID 156697497) has the molecular formula C20H23N7O6S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide
PubChem CID156697497
Molecular FormulaC20H23N7O6S2
Molecular Weight521.58 g/mol
Exact Mass521.12
IUPAC Name5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCCNCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N7O6S2/c21-25-24-16-4-5-18(26(30)31)17(11-16)20(29)23-7-9-35-34-8-1-6-22-12-14-2-3-15(13-28)19(10-14)27(32)33/h2-5,10-11,22,28H,1,6-9,12-13H2,(H,23,29)
InChIKeyORCOIGCDMNPNPV-UHFFFAOYSA-N
XLogP4.23
TPSA196.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide 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 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide?
The IUPAC name of 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide (CID 156697497) is 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide is [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCCNCc2ccc(CO)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide?
The InChIKey is ORCOIGCDMNPNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6S2/c21-25-24-16-4-5-18(26(30)31)17(11-16)20(29)23-7-9-35-34-8-1-6-22-12-14-2-3-15(13-28)19(10-14)27(32)33/h2-5,10-11,22,28H,1,6-9,12-13H2,(H,23,29).
What are the key properties of 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide?
5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide has a molecular weight of 521.58 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 156697497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).