4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C18H16FN3O4S2 — CID 55393809

IUPAC4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O4S2/c1-20-28(25,26)14-8-9-15(16(11-14)22(23)24)21-18(17-3-2-10-27-17)12-4-6-13(19)7-5-12/h2-11,18,20-21H,1H3
InChIKeyJOXSLGZVTNYBNA-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.90
Rot. Bonds7

About 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 55393809) has the molecular formula C18H16FN3O4S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID55393809
Molecular FormulaC18H16FN3O4S2
Molecular Weight421.48 g/mol
Exact Mass421.06
IUPAC Name4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O4S2/c1-20-28(25,26)14-8-9-15(16(11-14)22(23)24)21-18(17-3-2-10-27-17)12-4-6-13(19)7-5-12/h2-11,18,20-21H,1H3
InChIKeyJOXSLGZVTNYBNA-UHFFFAOYSA-N
XLogP3.90
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.90
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-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46566797

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 55393809) is 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JOXSLGZVTNYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S2/c1-20-28(25,26)14-8-9-15(16(11-14)22(23)24)21-18(17-3-2-10-27-17)12-4-6-13(19)7-5-12/h2-11,18,20-21H,1H3.
What are the key properties of 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55393809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).