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

C12H14FN3O2S2 — CID 63842225

IUPAC3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncsc1CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H14FN3O2S2/c1-8-12(19-7-15-8)6-16(2)20(17,18)9-3-4-10(13)11(14)5-9/h3-5,7H,6,14H2,1-2H3
InChIKeyHEOMBUGSYVPIJK-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.99
Rot. Bonds4

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

3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 63842225) has the molecular formula C12H14FN3O2S2 and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID63842225
Molecular FormulaC12H14FN3O2S2
Molecular Weight315.40 g/mol
Exact Mass315.05
IUPAC Name3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncsc1CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H14FN3O2S2/c1-8-12(19-7-15-8)6-16(2)20(17,18)9-3-4-10(13)11(14)5-9/h3-5,7H,6,14H2,1-2H3
InChIKeyHEOMBUGSYVPIJK-UHFFFAOYSA-N
XLogP1.99
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843263
5-amino-2,4-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843262
3-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 55262102
4-hydrazinyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63837844
3-hydroxy-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 81258946
3-chloro-4-(hydroxymethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 107090790
3-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2-sulfonamide
CID 103306091
2-amino-N,3,6-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103171520
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
4-amino-2,6-dichloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63841886
5-amino-N,2,3-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842918
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 63842225) is 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is Cc1ncsc1CN(C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is HEOMBUGSYVPIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S2/c1-8-12(19-7-15-8)6-16(2)20(17,18)9-3-4-10(13)11(14)5-9/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63842225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).