2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H26ClFN4O3S2 — CID 159355506

IUPAC2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCCc1c(F)cccc1Cl.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C8H9ClFN.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;9-7-2-1-3-8(10)6(7)4-5-11;;/h3-7,9H,1-2,8H2,(H,14,15);1-3H,4-5,11H2;2*1H
InChIKeyLHWGSGDENZDOKW-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.54
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 159355506) has the molecular formula C21H26ClFN4O3S2 and a molecular weight of 501.05 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID159355506
Molecular FormulaC21H26ClFN4O3S2
Molecular Weight501.05 g/mol
Exact Mass500.11
IUPAC Name2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCCc1c(F)cccc1Cl.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C8H9ClFN.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;9-7-2-1-3-8(10)6(7)4-5-11;;/h3-7,9H,1-2,8H2,(H,14,15);1-3H,4-5,11H2;2*1H
InChIKeyLHWGSGDENZDOKW-UHFFFAOYSA-N
XLogP4.54
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162197549
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46772900
1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159211799
molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160691780
4-[3-[(2-chloro-6-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592830
4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158663947
4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159656119
4-[(3S)-3-(4-chloroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466168
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
4-[(3R)-3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215217
4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43860654

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 159355506) is 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is NCCc1c(F)cccc1Cl.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LHWGSGDENZDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C8H9ClFN.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;9-7-2-1-3-8(10)6(7)4-5-11;;/h3-7,9H,1-2,8H2,(H,14,15);1-3H,4-5,11H2;2*1H.
What are the key properties of 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 501.05 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 159355506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).