2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide

C9H13N3O6S2 — CID 61132756

IUPAC2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O6S2/c10-19(15,16)6-5-11-20(17,18)7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7H2,(H2,10,15,16)
InChIKeyYLBVOHUPHWOKIP-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.70
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide

2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide (PubChem CID 61132756) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
PubChem CID61132756
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O6S2/c10-19(15,16)6-5-11-20(17,18)7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7H2,(H2,10,15,16)
InChIKeyYLBVOHUPHWOKIP-UHFFFAOYSA-N
XLogP-0.70
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.70
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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Related Compounds

N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-(2-bromophenyl)-1-(4-nitrophenyl)methanesulfonamide
CID 29279096
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
2-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 43552599
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide (CID 61132756) is 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide is NS(=O)(=O)CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide?
The InChIKey is YLBVOHUPHWOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c10-19(15,16)6-5-11-20(17,18)7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7H2,(H2,10,15,16).
What are the key properties of 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide?
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide has a molecular weight of 323.35 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide is sourced from PubChem (CID 61132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).