5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide

C11H10FN3O4S2 — CID 80744952

IUPAC5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C11H10FN3O4S2/c1-6-4-7(12)2-3-8(6)14-21(18,19)10-5-9(15(16)17)11(13)20-10/h2-5,14H,13H2,1H3
InChIKeyKEUXIXUKDYWGCS-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.49
Rot. Bonds4

About 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80744952) has the molecular formula C11H10FN3O4S2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80744952
Molecular FormulaC11H10FN3O4S2
Molecular Weight331.35 g/mol
Exact Mass331.01
IUPAC Name5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C11H10FN3O4S2/c1-6-4-7(12)2-3-8(6)14-21(18,19)10-5-9(15(16)17)11(13)20-10/h2-5,14H,13H2,1H3
InChIKeyKEUXIXUKDYWGCS-UHFFFAOYSA-N
XLogP2.49
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.49
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

5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80727272
5-amino-N-(3,5-difluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744953
5-amino-N-(3-fluoro-4-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 107595435
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
5-amino-N-(2,3-dichlorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744637
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(2-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80735629
5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide
CID 114389272
5-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80746501
5-amino-4-nitro-N-thiophen-3-ylthiophene-2-sulfonamide
CID 80746827
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide (CID 80744952) is 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide is Cc1cc(F)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is KEUXIXUKDYWGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S2/c1-6-4-7(12)2-3-8(6)14-21(18,19)10-5-9(15(16)17)11(13)20-10/h2-5,14H,13H2,1H3.
What are the key properties of 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 331.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80744952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).