2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide

C11H11ClFN3O2S2 — CID 133431115

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ncc(S(N)(=O)=O)s1
InChIInChI=1S/C11H11ClFN3O2S2/c1-16(6-7-2-3-8(12)9(13)4-7)11-15-5-10(19-11)20(14,17)18/h2-5H,6H2,1H3,(H2,14,17,18)
InChIKeyKWFNRSTWCZJBGQ-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.22
Rot. Bonds4

About 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide (PubChem CID 133431115) has the molecular formula C11H11ClFN3O2S2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide
PubChem CID133431115
Molecular FormulaC11H11ClFN3O2S2
Molecular Weight335.81 g/mol
Exact Mass335.00
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ncc(S(N)(=O)=O)s1
InChIInChI=1S/C11H11ClFN3O2S2/c1-16(6-7-2-3-8(12)9(13)4-7)11-15-5-10(19-11)20(14,17)18/h2-5H,6H2,1H3,(H2,14,17,18)
InChIKeyKWFNRSTWCZJBGQ-UHFFFAOYSA-N
XLogP2.22
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide (CID 133431115) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide is CN(Cc1ccc(Cl)c(F)c1)c1ncc(S(N)(=O)=O)s1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide?
The InChIKey is KWFNRSTWCZJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S2/c1-16(6-7-2-3-8(12)9(13)4-7)11-15-5-10(19-11)20(14,17)18/h2-5H,6H2,1H3,(H2,14,17,18).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide has a molecular weight of 335.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 133431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).