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

C19H18F2N2O4S2 — CID 112818482

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1
InChIInChI=1S/C19H18F2N2O4S2/c1-26-8-9-27-14-3-5-16(6-4-14)29(24,25)23-19-22-12-15(28-19)10-13-2-7-17(20)18(21)11-13/h2-7,11-12H,8-10H2,1H3,(H,22,23)
InChIKeyISFMMCWWIGTMSB-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.84
Rot. Bonds9

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

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide (PubChem CID 112818482) has the molecular formula C19H18F2N2O4S2 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
PubChem CID112818482
Molecular FormulaC19H18F2N2O4S2
Molecular Weight440.49 g/mol
Exact Mass440.07
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1
InChIInChI=1S/C19H18F2N2O4S2/c1-26-8-9-27-14-3-5-16(6-4-14)29(24,25)23-19-22-12-15(28-19)10-13-2-7-17(20)18(21)11-13/h2-7,11-12H,8-10H2,1H3,(H,22,23)
InChIKeyISFMMCWWIGTMSB-UHFFFAOYSA-N
XLogP3.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 112812076
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 112812064
4-ethoxy-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 78819960
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide
CID 112812067
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120619810
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 37149211
2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78875429
3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 112823123
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
4-chloro-N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide
CID 71397348

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide (CID 112818482) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide is COCCOc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide?
The InChIKey is ISFMMCWWIGTMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S2/c1-26-8-9-27-14-3-5-16(6-4-14)29(24,25)23-19-22-12-15(28-19)10-13-2-7-17(20)18(21)11-13/h2-7,11-12H,8-10H2,1H3,(H,22,23).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 112818482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).