1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene

C24H34N4O9S2 — CID 21128112

IUPAC1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCCCNCCOS(=O)(=O)SCCNCCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H34N4O9S2/c29-27(30)21-5-9-23(10-6-21)35-17-3-1-13-25-15-19-37-39(33,34)38-20-16-26-14-2-4-18-36-24-11-7-22(8-12-24)28(31)32/h5-12,25-26H,1-4,13-20H2
InChIKeyNEDQRUIKYOAPPG-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.69
Rot. Bonds22

About 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene

1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene (PubChem CID 21128112) has the molecular formula C24H34N4O9S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
PubChem CID21128112
Molecular FormulaC24H34N4O9S2
Molecular Weight586.69 g/mol
Exact Mass586.18
IUPAC Name1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCCCNCCOS(=O)(=O)SCCNCCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H34N4O9S2/c29-27(30)21-5-9-23(10-6-21)35-17-3-1-13-25-15-19-37-39(33,34)38-20-16-26-14-2-4-18-36-24-11-7-22(8-12-24)28(31)32/h5-12,25-26H,1-4,13-20H2
InChIKeyNEDQRUIKYOAPPG-UHFFFAOYSA-N
XLogP3.69
TPSA172.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128191
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
CID 21128115
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The IUPAC name of 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene (CID 21128112) is 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene.
What is the SMILES notation for 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The canonical SMILES for 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene is O=[N+]([O-])c1ccc(OCCCCNCCOS(=O)(=O)SCCNCCCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The InChIKey is NEDQRUIKYOAPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O9S2/c29-27(30)21-5-9-23(10-6-21)35-17-3-1-13-25-15-19-37-39(33,34)38-20-16-26-14-2-4-18-36-24-11-7-22(8-12-24)28(31)32/h5-12,25-26H,1-4,13-20H2.
What are the key properties of 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene has a molecular weight of 586.69 g/mol, XLogP of 3.69, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene is sourced from PubChem (CID 21128112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).