N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide

C11H15F2N3O4S — CID 82845650

IUPACN-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O4S/c1-2-5-14-9-6-8(3-4-10(9)16(17)18)21(19,20)15-7-11(12)13/h3-4,6,11,14-15H,2,5,7H2,1H3
InChIKeyLXGYKPQAKSFRFO-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.96
Rot. Bonds8

About N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide

N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide (PubChem CID 82845650) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
PubChem CID82845650
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC NameN-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O4S/c1-2-5-14-9-6-8(3-4-10(9)16(17)18)21(19,20)15-7-11(12)13/h3-4,6,11,14-15H,2,5,7H2,1H3
InChIKeyLXGYKPQAKSFRFO-UHFFFAOYSA-N
XLogP1.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.96
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

N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-[2-(dimethylamino)propyl]-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847704
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
4-nitro-3-(propylamino)benzonitrile
CID 115763494
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(2,2-difluoroethyl)-3-(propylamino)pyridine-2-sulfonamide
CID 103306685

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide (CID 82845650) is N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide is CCCNc1cc(S(=O)(=O)NCC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The InChIKey is LXGYKPQAKSFRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c1-2-5-14-9-6-8(3-4-10(9)16(17)18)21(19,20)15-7-11(12)13/h3-4,6,11,14-15H,2,5,7H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide?
N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide has a molecular weight of 323.32 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide is sourced from PubChem (CID 82845650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).