3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide

C12H10FN3O4S — CID 107335361

IUPAC3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H10FN3O4S/c13-8-4-10(7-11(5-8)16(17)18)15-21(19,20)12-3-1-2-9(14)6-12/h1-7,15H,14H2
InChIKeyIMPSPEAOHGCMPM-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.12
Rot. Bonds4

About 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide

3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide (PubChem CID 107335361) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
PubChem CID107335361
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H10FN3O4S/c13-8-4-10(7-11(5-8)16(17)18)15-21(19,20)12-3-1-2-9(14)6-12/h1-7,15H,14H2
InChIKeyIMPSPEAOHGCMPM-UHFFFAOYSA-N
XLogP2.12
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 110872405
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
CID 16666590
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
2-amino-N-(3-fluorophenyl)-5-nitrobenzenesulfonamide
CID 62145197
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide (CID 107335361) is 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide?
The InChIKey is IMPSPEAOHGCMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c13-8-4-10(7-11(5-8)16(17)18)15-21(19,20)12-3-1-2-9(14)6-12/h1-7,15H,14H2.
What are the key properties of 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide?
3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide has a molecular weight of 311.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 107335361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).