3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C13H11BrClFN2O2S — CID 62955823

IUPAC3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCc2ccc(F)cc2)c1Br
InChIInChI=1S/C13H11BrClFN2O2S/c14-13-11(17)5-9(15)6-12(13)21(19,20)18-7-8-1-3-10(16)4-2-8/h1-6,18H,7,17H2
InChIKeyWXSBKEGHGQTDPT-UHFFFAOYSA-N
MW393.67 g/mol
LogP3.30
Rot. Bonds4

About 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide

3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 62955823) has the molecular formula C13H11BrClFN2O2S and a molecular weight of 393.67 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID62955823
Molecular FormulaC13H11BrClFN2O2S
Molecular Weight393.67 g/mol
Exact Mass391.94
IUPAC Name3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCc2ccc(F)cc2)c1Br
InChIInChI=1S/C13H11BrClFN2O2S/c14-13-11(17)5-9(15)6-12(13)21(19,20)18-7-8-1-3-10(16)4-2-8/h1-6,18H,7,17H2
InChIKeyWXSBKEGHGQTDPT-UHFFFAOYSA-N
XLogP3.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-bromo-5-chloro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 62955847
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118
3-amino-2-bromo-5-chloro-N-(cyclohexylmethyl)benzenesulfonamide
CID 62955309
3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954404
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542
3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769
3-amino-2-bromo-5-chloro-N-hexylbenzenesulfonamide
CID 55153848
N-[2-[(3-amino-2-bromo-5-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 62957416
5-bromo-N-[(4-fluorophenyl)methyl]-2-hydrazinylpyridine-3-sulfonamide
CID 61298529

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 62955823) is 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NCc2ccc(F)cc2)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is WXSBKEGHGQTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O2S/c14-13-11(17)5-9(15)6-12(13)21(19,20)18-7-8-1-3-10(16)4-2-8/h1-6,18H,7,17H2.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 393.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 62955823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).