molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine

C25H31F3N4O3S2 — CID 160691780

IUPACmolecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(C2CCNCC2)cc1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C12H14F3N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;;/h3-7,9H,1-2,8H2,(H,14,15);1-4,10,16H,5-8H2;2*1H
InChIKeyRPMOXDFMHFDZSE-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.74
Rot. Bonds5

About molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine

molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 160691780) has the molecular formula C25H31F3N4O3S2 and a molecular weight of 556.68 g/mol. Its IUPAC name is molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Namemolecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID160691780
Molecular FormulaC25H31F3N4O3S2
Molecular Weight556.68 g/mol
Exact Mass556.18
IUPAC Namemolecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(C2CCNCC2)cc1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C12H14F3N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;;/h3-7,9H,1-2,8H2,(H,14,15);1-4,10,16H,5-8H2;2*1H
InChIKeyRPMOXDFMHFDZSE-UHFFFAOYSA-N
XLogP5.74
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159211799
2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159355506
4-[(3S)-3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159048240
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162197549
(5R)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;(5S)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 158881510
4-[2-oxo-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465808
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 157485265
4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
4-[(3S)-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 160519982
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine (CID 160691780) is molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine is FC(F)(F)c1ccc(C2CCNCC2)cc1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is RPMOXDFMHFDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C12H14F3N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;;/h3-7,9H,1-2,8H2,(H,14,15);1-4,10,16H,5-8H2;2*1H.
What are the key properties of molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine?
molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 556.68 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 160691780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).