N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine

C15H16N4O6S — CID 133393185

IUPACN'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O6S/c1-26(24,25)14-4-2-3-13(15(14)19(22)23)17-10-9-16-11-5-7-12(8-6-11)18(20)21/h2-8,16-17H,9-10H2,1H3
InChIKeySYFGKBALLXFLOU-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.43
Rot. Bonds8

About N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine

N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 133393185) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID133393185
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC NameN'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O6S/c1-26(24,25)14-4-2-3-13(15(14)19(22)23)17-10-9-16-11-5-7-12(8-6-11)18(20)21/h2-8,16-17H,9-10H2,1H3
InChIKeySYFGKBALLXFLOU-UHFFFAOYSA-N
XLogP2.43
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine (CID 133393185) is N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine is CS(=O)(=O)c1cccc(NCCNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is SYFGKBALLXFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-26(24,25)14-4-2-3-13(15(14)19(22)23)17-10-9-16-11-5-7-12(8-6-11)18(20)21/h2-8,16-17H,9-10H2,1H3.
What are the key properties of N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine?
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 380.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 133393185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).