2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide

C9H11F2N3O4S — CID 63748992

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C9H11F2N3O4S/c10-9(11)7-5-6(14(15)16)1-2-8(7)13-3-4-19(12,17)18/h1-2,5,9,13H,3-4H2,(H2,12,17,18)
InChIKeyUSBWVDKGNPBBCH-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.23
Rot. Bonds6

About 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide

2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide (PubChem CID 63748992) has the molecular formula C9H11F2N3O4S and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
PubChem CID63748992
Molecular FormulaC9H11F2N3O4S
Molecular Weight295.27 g/mol
Exact Mass295.04
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C9H11F2N3O4S/c10-9(11)7-5-6(14(15)16)1-2-8(7)13-3-4-19(12,17)18/h1-2,5,9,13H,3-4H2,(H2,12,17,18)
InChIKeyUSBWVDKGNPBBCH-UHFFFAOYSA-N
XLogP1.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide (CID 63748992) is 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide is NS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide?
The InChIKey is USBWVDKGNPBBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O4S/c10-9(11)7-5-6(14(15)16)1-2-8(7)13-3-4-19(12,17)18/h1-2,5,9,13H,3-4H2,(H2,12,17,18).
What are the key properties of 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide?
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide has a molecular weight of 295.27 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide is sourced from PubChem (CID 63748992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).