N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide

C21H16F2N4O8S4 — CID 157226831

IUPACN-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
SMILESCN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1cccs1.O=[N+]([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1F
InChIInChI=1S/C11H9FN2O4S2.C10H7FN2O4S2/c1-13(20(17,18)11-3-2-6-19-11)8-4-5-9(12)10(7-8)14(15)16;11-8-4-3-7(6-9(8)13(14)15)12-19(16,17)10-2-1-5-18-10/h2-7H,1H3;1-6,12H
InChIKeyATQFINNMGWILAA-UHFFFAOYSA-N
MW618.64 g/mol
LogP5.22
Rot. Bonds8

About N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide

N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide (PubChem CID 157226831) has the molecular formula C21H16F2N4O8S4 and a molecular weight of 618.64 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
PubChem CID157226831
Molecular FormulaC21H16F2N4O8S4
Molecular Weight618.64 g/mol
Exact Mass617.98
IUPAC NameN-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
SMILESCN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1cccs1.O=[N+]([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1F
InChIInChI=1S/C11H9FN2O4S2.C10H7FN2O4S2/c1-13(20(17,18)11-3-2-6-19-11)8-4-5-9(12)10(7-8)14(15)16;11-8-4-3-7(6-9(8)13(14)15)12-19(16,17)10-2-1-5-18-10/h2-7H,1H3;1-6,12H
InChIKeyATQFINNMGWILAA-UHFFFAOYSA-N
XLogP5.22
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
CID 8501150
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
CID 159690718
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986152
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
4-fluoro-3-nitro-N-thiophen-2-ylsulfanylaniline
CID 143022447
N-(3-fluoro-4-propan-2-yloxyphenyl)thiophene-2-sulfonamide
CID 110777493
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]thiophene-2-sulfonamide
CID 8519544
N-(3,4-difluorophenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]propanamide
CID 45354860

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide (CID 157226831) is N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide is CN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1cccs1.O=[N+]([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide?
The InChIKey is ATQFINNMGWILAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4S2.C10H7FN2O4S2/c1-13(20(17,18)11-3-2-6-19-11)8-4-5-9(12)10(7-8)14(15)16;11-8-4-3-7(6-9(8)13(14)15)12-19(16,17)10-2-1-5-18-10/h2-7H,1H3;1-6,12H.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide?
N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide has a molecular weight of 618.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 157226831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).