N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C16H12ClF3N2O5S2 — CID 22694529

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H12ClF3N2O5S2/c17-14-9-10(1-6-13(14)16(18,19)20)21-29(26,27)12-4-2-11(3-5-12)22-15(23)7-8-28(22,24)25/h1-6,9,21H,7-8H2
InChIKeySPKCBXOQIRDDTP-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.23
Rot. Bonds4

About N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22694529) has the molecular formula C16H12ClF3N2O5S2 and a molecular weight of 468.86 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22694529
Molecular FormulaC16H12ClF3N2O5S2
Molecular Weight468.86 g/mol
Exact Mass467.98
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H12ClF3N2O5S2/c17-14-9-10(1-6-13(14)16(18,19)20)21-29(26,27)12-4-2-11(3-5-12)22-15(23)7-8-28(22,24)25/h1-6,9,21H,7-8H2
InChIKeySPKCBXOQIRDDTP-UHFFFAOYSA-N
XLogP3.23
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694496
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694994
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694530
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004843
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-(4-bromo-2-fluorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004652
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996612
methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
CID 22694528
N-(2,5-dimethylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694978
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343356

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22694529) is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is SPKCBXOQIRDDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O5S2/c17-14-9-10(1-6-13(14)16(18,19)20)21-29(26,27)12-4-2-11(3-5-12)22-15(23)7-8-28(22,24)25/h1-6,9,21H,7-8H2.
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 468.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22694529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).