N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline

C10H14N6O4S2 — CID 118467419

IUPACN-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
SMILES[N-]=[N+]=Nc1ccc(NCCS(=O)(=O)SCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N6O4S2/c11-3-5-21-22(19,20)6-4-13-9-2-1-8(14-15-12)7-10(9)16(17)18/h1-2,7,13H,3-6,11H2
InChIKeyQUALZYJJMKNWSN-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.97
Rot. Bonds9

About N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline

N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline (PubChem CID 118467419) has the molecular formula C10H14N6O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
PubChem CID118467419
Molecular FormulaC10H14N6O4S2
Molecular Weight346.39 g/mol
Exact Mass346.05
IUPAC NameN-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
SMILES[N-]=[N+]=Nc1ccc(NCCS(=O)(=O)SCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N6O4S2/c11-3-5-21-22(19,20)6-4-13-9-2-1-8(14-15-12)7-10(9)16(17)18/h1-2,7,13H,3-6,11H2
InChIKeyQUALZYJJMKNWSN-UHFFFAOYSA-N
XLogP1.97
TPSA164.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline 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

N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
CID 171595365
3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
CID 176786733
N'-acridin-9-yl-N-(4-azido-2-nitrophenyl)hexane-1,6-diamine
CID 3036564
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
N-diazo-3-nitro-4-(propylamino)benzenesulfonamide
CID 121297863
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-azido-2-fluoro-1-nitrobenzene
CID 15088119
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline?
The IUPAC name of N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline (CID 118467419) is N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline.
What is the SMILES notation for N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline?
The canonical SMILES for N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline is [N-]=[N+]=Nc1ccc(NCCS(=O)(=O)SCCN)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline?
The InChIKey is QUALZYJJMKNWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4S2/c11-3-5-21-22(19,20)6-4-13-9-2-1-8(14-15-12)7-10(9)16(17)18/h1-2,7,13H,3-6,11H2.
What are the key properties of N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline?
N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline has a molecular weight of 346.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline is sourced from PubChem (CID 118467419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).