4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide

C18H13F6N3O4S3 — CID 87073261

IUPAC4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O4S3/c19-17(20,21)12-3-7-14(8-4-12)33(28,29)27-13-5-1-11(2-6-13)15-9-25-16(32-15)10-26-34(30,31)18(22,23)24/h1-9,26-27H,10H2
InChIKeyDNZRKKASVPQKGU-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.57
Rot. Bonds7

About 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide

4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 87073261) has the molecular formula C18H13F6N3O4S3 and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID87073261
Molecular FormulaC18H13F6N3O4S3
Molecular Weight545.51 g/mol
Exact Mass545.00
IUPAC Name4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O4S3/c19-17(20,21)12-3-7-14(8-4-12)33(28,29)27-13-5-1-11(2-6-13)15-9-25-16(32-15)10-26-34(30,31)18(22,23)24/h1-9,26-27H,10H2
InChIKeyDNZRKKASVPQKGU-UHFFFAOYSA-N
XLogP4.57
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide (CID 87073261) is 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is DNZRKKASVPQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O4S3/c19-17(20,21)12-3-7-14(8-4-12)33(28,29)27-13-5-1-11(2-6-13)15-9-25-16(32-15)10-26-34(30,31)18(22,23)24/h1-9,26-27H,10H2.
What are the key properties of 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 545.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 87073261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).