N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide

C25H17F4N3O2S3 — CID 66907385

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-c3csnn3)cc2)sc2ccccc12
InChIInChI=1S/C25H17F4N3O2S3/c1-15-19-4-2-3-5-23(19)36-24(15)32(13-16-6-11-21(26)20(12-16)25(27,28)29)37(33,34)18-9-7-17(8-10-18)22-14-35-31-30-22/h2-12,14H,13H2,1H3
InChIKeyBHHNZUKYBOPPMU-UHFFFAOYSA-N
MW563.62 g/mol
LogP7.28
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide (PubChem CID 66907385) has the molecular formula C25H17F4N3O2S3 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide
PubChem CID66907385
Molecular FormulaC25H17F4N3O2S3
Molecular Weight563.62 g/mol
Exact Mass563.04
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-c3csnn3)cc2)sc2ccccc12
InChIInChI=1S/C25H17F4N3O2S3/c1-15-19-4-2-3-5-23(19)36-24(15)32(13-16-6-11-21(26)20(12-16)25(27,28)29)37(33,34)18-9-7-17(8-10-18)22-14-35-31-30-22/h2-12,14H,13H2,1H3
InChIKeyBHHNZUKYBOPPMU-UHFFFAOYSA-N
XLogP7.28
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide (CID 66907385) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-c3csnn3)cc2)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide?
The InChIKey is BHHNZUKYBOPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O2S3/c1-15-19-4-2-3-5-23(19)36-24(15)32(13-16-6-11-21(26)20(12-16)25(27,28)29)37(33,34)18-9-7-17(8-10-18)22-14-35-31-30-22/h2-12,14H,13H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide has a molecular weight of 563.62 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 66907385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).