3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C13H16FN3O2S2 — CID 116792150

IUPAC3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2cc(N)c(C)c(F)c2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-7-6-16-13(20-7)9(3)17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,9,17H,15H2,1-3H3
InChIKeyNZKHOABHZCULKL-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.52
Rot. Bonds4

About 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 116792150) has the molecular formula C13H16FN3O2S2 and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID116792150
Molecular FormulaC13H16FN3O2S2
Molecular Weight329.42 g/mol
Exact Mass329.07
IUPAC Name3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2cc(N)c(C)c(F)c2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-7-6-16-13(20-7)9(3)17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,9,17H,15H2,1-3H3
InChIKeyNZKHOABHZCULKL-UHFFFAOYSA-N
XLogP2.52
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 71969803
3-(dimethylamino)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 71851160
3-(dimethylamino)-4-methyl-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 97600600
5-[(5-Ethyl-1,3-thiazol-2-yl)methylamino]-2-fluorobenzenesulfonamide
CID 126841284
N-(2,4-dimethylphenyl)-5-(2-methyl-1,3-thiazol-5-yl)thiophene-2-sulfonamide
CID 127034872
N-(4-(2-((Trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)benzene sulfonamide
CID 66609774
N-(4-(2-((Trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)cyclohexane sulfonamide
CID 66610409
2,4-Difluoro-N-(4-(2-((trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)benzenesulfonamide
CID 66610552
N-(2-(5-(4-Aminophenyl)thiazol-2-yl)ethyl)-1,1,1-trifluoromethane sulfonamide
CID 66610638
4-(Trifluoromethyl)-N-(4-(2-((trifluoromethylsulfonamido)methyl)thiazol-5-yl) phenyl)benzenesulfonamide
CID 87073261
N-(2-(5-(4-Aminophenyl)thiazol-2-yl)propan-2-yl)-1,1,1-trifluoromethane sulfonamide
CID 89621655
N-((5-(4-Aminophenyl)thiazol-2-yl)methyl)-1,1,1-trifluoromethane sulfonamide
CID 89621681

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 116792150) is 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is Cc1cnc(C(C)NS(=O)(=O)c2cc(N)c(C)c(F)c2)s1.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is NZKHOABHZCULKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S2/c1-7-6-16-13(20-7)9(3)17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,9,17H,15H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 116792150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).