3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide

C11H12ClFN4O2S — CID 103051653

IUPAC3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCCc2cnc[nH]2)c1F
InChIInChI=1S/C11H12ClFN4O2S/c12-7-3-9(14)11(13)10(4-7)20(18,19)17-2-1-8-5-15-6-16-8/h3-6,17H,1-2,14H2,(H,15,16)
InChIKeyCLLKQKOQRSFQON-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.31
Rot. Bonds5

About 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 103051653) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
PubChem CID103051653
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCCc2cnc[nH]2)c1F
InChIInChI=1S/C11H12ClFN4O2S/c12-7-3-9(14)11(13)10(4-7)20(18,19)17-2-1-8-5-15-6-16-8/h3-6,17H,1-2,14H2,(H,15,16)
InChIKeyCLLKQKOQRSFQON-UHFFFAOYSA-N
XLogP1.31
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.31
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

2,5-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231103
3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231743
3-amino-5-chloro-2-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 103051424
3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107325891
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231192
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
2-amino-6-chloro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65230688
2,5-dibromo-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231462
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
CID 106066514
3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599
5-amino-2-ethoxy-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231475
3-amino-5-chloro-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 103051755

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide (CID 103051653) is 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NCCc2cnc[nH]2)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is CLLKQKOQRSFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c12-7-3-9(14)11(13)10(4-7)20(18,19)17-2-1-8-5-15-6-16-8/h3-6,17H,1-2,14H2,(H,15,16).
What are the key properties of 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).