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

C12H12BrFN2O2S2 — CID 116528525

IUPAC4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(Br)cc2F)cs1
InChIInChI=1S/C12H12BrFN2O2S2/c1-8-15-10(7-19-8)6-16(2)20(17,18)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3
InChIKeyHBLGIPFRFUICDF-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.17
Rot. Bonds4

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

4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 116528525) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID116528525
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(Br)cc2F)cs1
InChIInChI=1S/C12H12BrFN2O2S2/c1-8-15-10(7-19-8)6-16(2)20(17,18)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3
InChIKeyHBLGIPFRFUICDF-UHFFFAOYSA-N
XLogP3.17
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 116528118
2-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62157082
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 47454541
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110718209
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 80698264
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
1-(5-bromo-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79742726
5-bromo-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 65309481
4-chloro-2-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 47076190
4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 107091430

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 116528525) is 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(Br)cc2F)cs1.
What is the InChIKey of 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is HBLGIPFRFUICDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c1-8-15-10(7-19-8)6-16(2)20(17,18)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 116528525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).