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

C9H13N3O4S — CID 2761089

IUPACN'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-17(15,16)7-2-3-8(11-5-4-10)9(6-7)12(13)14/h2-3,6,11H,4-5,10H2,1H3
InChIKeyZGBKVAJKDAKXKZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.37
Rot. Bonds5

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

N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 2761089) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID2761089
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC NameN'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-17(15,16)7-2-3-8(11-5-4-10)9(6-7)12(13)14/h2-3,6,11H,4-5,10H2,1H3
InChIKeyZGBKVAJKDAKXKZ-UHFFFAOYSA-N
XLogP0.37
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (CID 2761089) is N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is CS(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is ZGBKVAJKDAKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-17(15,16)7-2-3-8(11-5-4-10)9(6-7)12(13)14/h2-3,6,11H,4-5,10H2,1H3.
What are the key properties of N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 259.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 2761089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).