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

C18H15F3N2O4S3 — CID 25138300

IUPACN-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide
SMILESO=S(=O)(CCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H15F3N2O4S3/c19-18(20,21)14-3-1-13(2-4-14)9-12-29(24,25)15-5-7-16(8-6-15)30(26,27)23-17-22-10-11-28-17/h1-8,10-11H,9,12H2,(H,22,23)
InChIKeyUKBXMPOJYMOHJQ-UHFFFAOYSA-N
MW476.52 g/mol
LogP3.98
Rot. Bonds7

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

N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide (PubChem CID 25138300) has the molecular formula C18H15F3N2O4S3 and a molecular weight of 476.52 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide
PubChem CID25138300
Molecular FormulaC18H15F3N2O4S3
Molecular Weight476.52 g/mol
Exact Mass476.01
IUPAC NameN-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide
SMILESO=S(=O)(CCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H15F3N2O4S3/c19-18(20,21)14-3-1-13(2-4-14)9-12-29(24,25)15-5-7-16(8-6-15)30(26,27)23-17-22-10-11-28-17/h1-8,10-11H,9,12H2,(H,22,23)
InChIKeyUKBXMPOJYMOHJQ-UHFFFAOYSA-N
XLogP3.98
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide (CID 25138300) is N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide is O=S(=O)(CCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide?
The InChIKey is UKBXMPOJYMOHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S3/c19-18(20,21)14-3-1-13(2-4-14)9-12-29(24,25)15-5-7-16(8-6-15)30(26,27)23-17-22-10-11-28-17/h1-8,10-11H,9,12H2,(H,22,23).
What are the key properties of N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide?
N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide has a molecular weight of 476.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 25138300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).