4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline

C16H18N4O4S — CID 58794858

IUPAC4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCSCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4S/c21-19(22)15-5-1-13(2-6-15)17-9-11-25-12-10-18-14-3-7-16(8-4-14)20(23)24/h1-8,17-18H,9-12H2
InChIKeyXOWWCNNHCORKEF-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.76
Rot. Bonds10

About 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline

4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline (PubChem CID 58794858) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
PubChem CID58794858
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCSCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4S/c21-19(22)15-5-1-13(2-6-15)17-9-11-25-12-10-18-14-3-7-16(8-4-14)20(23)24/h1-8,17-18H,9-12H2
InChIKeyXOWWCNNHCORKEF-UHFFFAOYSA-N
XLogP3.76
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 91619861
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
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CID 69258723
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
5-(4-nitroanilino)pentanoic acid
CID 28972234
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline?
The IUPAC name of 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline (CID 58794858) is 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline.
What is the SMILES notation for 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline?
The canonical SMILES for 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline is O=[N+]([O-])c1ccc(NCCSCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline?
The InChIKey is XOWWCNNHCORKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-19(22)15-5-1-13(2-6-15)17-9-11-25-12-10-18-14-3-7-16(8-4-14)20(23)24/h1-8,17-18H,9-12H2.
What are the key properties of 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline?
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline has a molecular weight of 362.41 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline is sourced from PubChem (CID 58794858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).