5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide

C11H10FN3O4S2 — CID 80727272

IUPAC5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)c1
InChIInChI=1S/C11H10FN3O4S2/c1-6-2-7(12)4-8(3-6)14-21(18,19)10-5-9(15(16)17)11(13)20-10/h2-5,14H,13H2,1H3
InChIKeyPIAWPTSUUUHLAU-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.49
Rot. Bonds4

About 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80727272) has the molecular formula C11H10FN3O4S2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80727272
Molecular FormulaC11H10FN3O4S2
Molecular Weight331.35 g/mol
Exact Mass331.01
IUPAC Name5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)c1
InChIInChI=1S/C11H10FN3O4S2/c1-6-2-7(12)4-8(3-6)14-21(18,19)10-5-9(15(16)17)11(13)20-10/h2-5,14H,13H2,1H3
InChIKeyPIAWPTSUUUHLAU-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-(3,5-difluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744953
5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80744952
5-amino-4-nitro-N-thiophen-3-ylthiophene-2-sulfonamide
CID 80746827
5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide
CID 107616503
5-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80746501
5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide
CID 114389272
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-(3-fluoro-4-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 107595435
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
5-hydrazinyl-N-(3-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80735593
5-amino-N-(5-bromopyrazin-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747323

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide (CID 80727272) is 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide is Cc1cc(F)cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)c1.
What is the InChIKey of 5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is PIAWPTSUUUHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S2/c1-6-2-7(12)4-8(3-6)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-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80727272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).