N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide

C21H26FN3O4S2 — CID 68504031

IUPACN-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide
SMILESCC(C)CC(C(=O)NS(=O)(=O)C=Cc1nccs1)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H26FN3O4S2/c1-14(2)13-18(20(26)24-31(28,29)12-9-19-23-10-11-30-19)21(27)25(15(3)4)17-7-5-16(22)6-8-17/h5-12,14-15,18H,13H2,1-4H3,(H,24,26)
InChIKeyJKMKBNUOAQPCRJ-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.80
Rot. Bonds9

About N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide

N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide (PubChem CID 68504031) has the molecular formula C21H26FN3O4S2 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide
PubChem CID68504031
Molecular FormulaC21H26FN3O4S2
Molecular Weight467.59 g/mol
Exact Mass467.13
IUPAC NameN-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide
SMILESCC(C)CC(C(=O)NS(=O)(=O)C=Cc1nccs1)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H26FN3O4S2/c1-14(2)13-18(20(26)24-31(28,29)12-9-19-23-10-11-30-19)21(27)25(15(3)4)17-7-5-16(22)6-8-17/h5-12,14-15,18H,13H2,1-4H3,(H,24,26)
InChIKeyJKMKBNUOAQPCRJ-UHFFFAOYSA-N
XLogP3.80
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68510500
2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506196
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68506234
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
2-cyclopentyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506181
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506045
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
CID 169440701
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
2-(1,3-thiazol-2-yl)ethenesulfonamide
CID 171034875
[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate
CID 140995964
(2R)-4-methyl-N-(1,3-thiazol-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pentanamide
CID 164862469

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide?
The IUPAC name of N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide (CID 68504031) is N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide is CC(C)CC(C(=O)NS(=O)(=O)C=Cc1nccs1)C(=O)N(c1ccc(F)cc1)C(C)C.
What is the InChIKey of N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide?
The InChIKey is JKMKBNUOAQPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S2/c1-14(2)13-18(20(26)24-31(28,29)12-9-19-23-10-11-30-19)21(27)25(15(3)4)17-7-5-16(22)6-8-17/h5-12,14-15,18H,13H2,1-4H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide?
N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide has a molecular weight of 467.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(2-methylpropyl)-N-propan-2-yl-N'-[2-(1,3-thiazol-2-yl)ethenylsulfonyl]propanediamide is sourced from PubChem (CID 68504031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).