2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide

C15H16ClF3N2O3S2 — CID 87756545

IUPAC2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2O3S2/c1-3-14(22,4-2)12-8-25-13(20-12)21-26(23,24)11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21)
InChIKeyHLKIRPDOSMWFRJ-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.62
Rot. Bonds6

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

2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 87756545) has the molecular formula C15H16ClF3N2O3S2 and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID87756545
Molecular FormulaC15H16ClF3N2O3S2
Molecular Weight428.89 g/mol
Exact Mass428.02
IUPAC Name2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2O3S2/c1-3-14(22,4-2)12-8-25-13(20-12)21-26(23,24)11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21)
InChIKeyHLKIRPDOSMWFRJ-UHFFFAOYSA-N
XLogP4.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 87756545) is 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide is CCC(O)(CC)c1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HLKIRPDOSMWFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3S2/c1-3-14(22,4-2)12-8-25-13(20-12)21-26(23,24)11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 428.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87756545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).