4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide

C13H13BrFN3O2S — CID 82900077

IUPAC4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFN3O2S/c14-9-1-3-11(15)8(5-9)7-18-13-6-10(21(17,19)20)2-4-12(13)16/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyOIDSGKIPHYWVQZ-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.43
Rot. Bonds4

About 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide

4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 82900077) has the molecular formula C13H13BrFN3O2S and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID82900077
Molecular FormulaC13H13BrFN3O2S
Molecular Weight374.24 g/mol
Exact Mass372.99
IUPAC Name4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFN3O2S/c14-9-1-3-11(15)8(5-9)7-18-13-6-10(21(17,19)20)2-4-12(13)16/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyOIDSGKIPHYWVQZ-UHFFFAOYSA-N
XLogP2.43
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162
2-amino-5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzenesulfonamide
CID 61298867
4-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 82899590
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
4-amino-3-(2,5-dibromoanilino)benzenesulfonamide
CID 82907244
4-amino-3-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 106899228
3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 43364565
(5-bromo-2-fluorophenyl)methanesulfonamide
CID 61064236
4-amino-3-(2-cyclopropylethylamino)benzenesulfonamide
CID 82898306
4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
CID 107590941
4-amino-3-(thiophen-3-ylmethylamino)benzenesulfonamide
CID 82899421
6-N-[(5-bromo-2-fluorophenyl)methyl]-1H-indazole-5,6-diamine
CID 107489222

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide (CID 82900077) is 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide is Nc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F.
What is the InChIKey of 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is OIDSGKIPHYWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2S/c14-9-1-3-11(15)8(5-9)7-18-13-6-10(21(17,19)20)2-4-12(13)16/h1-6,18H,7,16H2,(H2,17,19,20).
What are the key properties of 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 374.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 82900077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).