3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide

C16H11ClF2N2O2S2 — CID 112812046

IUPAC3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF2N2O2S2/c17-11-2-1-3-13(8-11)25(22,23)21-16-20-9-12(24-16)6-10-4-5-14(18)15(19)7-10/h1-5,7-9H,6H2,(H,20,21)
InChIKeyYPSRZWFFIHBVJP-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.47
Rot. Bonds5

About 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide

3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 112812046) has the molecular formula C16H11ClF2N2O2S2 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID112812046
Molecular FormulaC16H11ClF2N2O2S2
Molecular Weight400.86 g/mol
Exact Mass399.99
IUPAC Name3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF2N2O2S2/c17-11-2-1-3-13(8-11)25(22,23)21-16-20-9-12(24-16)6-10-4-5-14(18)15(19)7-10/h1-5,7-9H,6H2,(H,20,21)
InChIKeyYPSRZWFFIHBVJP-UHFFFAOYSA-N
XLogP4.47
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 112812046) is 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is YPSRZWFFIHBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2S2/c17-11-2-1-3-13(8-11)25(22,23)21-16-20-9-12(24-16)6-10-4-5-14(18)15(19)7-10/h1-5,7-9H,6H2,(H,20,21).
What are the key properties of 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 400.86 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 112812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).