N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide

C22H18F4N2O2S3 — CID 66907452

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)s1
InChIInChI=1S/C22H18F4N2O2S3/c1-12-16-6-4-5-7-19(16)32-20(12)28(33(29,30)21-13(2)27-14(3)31-21)11-15-8-9-18(23)17(10-15)22(24,25)26/h4-10H,11H2,1-3H3
InChIKeyZWPSUFOLQCWAOP-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.84
Rot. Bonds5

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide (PubChem CID 66907452) has the molecular formula C22H18F4N2O2S3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide
PubChem CID66907452
Molecular FormulaC22H18F4N2O2S3
Molecular Weight514.59 g/mol
Exact Mass514.05
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)s1
InChIInChI=1S/C22H18F4N2O2S3/c1-12-16-6-4-5-7-19(16)32-20(12)28(33(29,30)21-13(2)27-14(3)31-21)11-15-8-9-18(23)17(10-15)22(24,25)26/h4-10H,11H2,1-3H3
InChIKeyZWPSUFOLQCWAOP-UHFFFAOYSA-N
XLogP6.84
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide (CID 66907452) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)s1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide?
The InChIKey is ZWPSUFOLQCWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O2S3/c1-12-16-6-4-5-7-19(16)32-20(12)28(33(29,30)21-13(2)27-14(3)31-21)11-15-8-9-18(23)17(10-15)22(24,25)26/h4-10H,11H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide has a molecular weight of 514.59 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 66907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).