3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide

C13H16FN3O2S2 — CID 61193213

IUPAC3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(C)c(C(C)NS(=O)(=O)c2ccc(F)c(N)c2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-7-13(20-9(3)16-7)8(2)17-21(18,19)10-4-5-11(14)12(15)6-10/h4-6,8,17H,15H2,1-3H3
InChIKeyJKUKSOCVPLQTJY-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.52
Rot. Bonds4

About 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide

3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 61193213) has the molecular formula C13H16FN3O2S2 and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID61193213
Molecular FormulaC13H16FN3O2S2
Molecular Weight329.42 g/mol
Exact Mass329.07
IUPAC Name3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(C)c(C(C)NS(=O)(=O)c2ccc(F)c(N)c2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-7-13(20-9(3)16-7)8(2)17-21(18,19)10-4-5-11(14)12(15)6-10/h4-6,8,17H,15H2,1-3H3
InChIKeyJKUKSOCVPLQTJY-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-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 61468700
3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 103305354
4-amino-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
CID 82900229
2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
CID 62532682
3-amino-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 63841716
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
CID 63752593
4-chloro-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
CID 63751444
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61471934
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 116791724
3-amino-N-(1-cyclopropylbutan-2-yl)-4-fluorobenzenesulfonamide
CID 63996811

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide (CID 61193213) is 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide is Cc1nc(C)c(C(C)NS(=O)(=O)c2ccc(F)c(N)c2)s1.
What is the InChIKey of 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is JKUKSOCVPLQTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S2/c1-7-13(20-9(3)16-7)8(2)17-21(18,19)10-4-5-11(14)12(15)6-10/h4-6,8,17H,15H2,1-3H3.
What are the key properties of 3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide?
3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide 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-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).