N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

C16H12ClF3N2O3S2 — CID 50840169

IUPACN-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C
InChIInChI=1S/C16H12ClF3N2O3S2/c1-8-5-10(17)3-4-11(8)22-27(23,24)14-7-13(26-9(14)2)12-6-15(25-21-12)16(18,19)20/h3-7,22H,1-2H3
InChIKeyJTGLEKZZNYSKDL-UHFFFAOYSA-N
MW436.86 g/mol
LogP5.49
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (PubChem CID 50840169) has the molecular formula C16H12ClF3N2O3S2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
PubChem CID50840169
Molecular FormulaC16H12ClF3N2O3S2
Molecular Weight436.86 g/mol
Exact Mass435.99
IUPAC NameN-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C
InChIInChI=1S/C16H12ClF3N2O3S2/c1-8-5-10(17)3-4-11(8)22-27(23,24)14-7-13(26-9(14)2)12-6-15(25-21-12)16(18,19)20/h3-7,22H,1-2H3
InChIKeyJTGLEKZZNYSKDL-UHFFFAOYSA-N
XLogP5.49
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-N-(2,4,6-trimethylphenyl)thiophene-3-sulfonamide
CID 50840249
2-methyl-N-(3-methylbutyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50840224
N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126506
3-(5-methyl-4-piperidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 50840250
4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylmorpholine
CID 50840251
3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 50840234
N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839429
N-(2-methoxy-5-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935961
N-(2-methoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839452
trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692767
N-(2,5-dimethylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-sulfonamide
CID 53078555
N-[4-(diethylamino)-2-methylphenyl]-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophene-3-sulfonamide
CID 53041590

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (CID 50840169) is N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is JTGLEKZZNYSKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S2/c1-8-5-10(17)3-4-11(8)22-27(23,24)14-7-13(26-9(14)2)12-6-15(25-21-12)16(18,19)20/h3-7,22H,1-2H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 436.86 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 50840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).