N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide

C22H21ClFN3O3S2 — CID 90962527

IUPACN-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
SMILESC#CC(C)(C)C1=CC(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2F)CC=C1Cl
InChIInChI=1S/C22H21ClFN3O3S2/c1-4-22(2,3)17-11-14(5-8-18(17)23)13-26-20(28)16-7-6-15(12-19(16)24)32(29,30)27-21-25-9-10-31-21/h1,6-12,14H,5,13H2,2-3H3,(H,25,27)(H,26,28)
InChIKeyIHUHHSDCXHNANE-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.54
Rot. Bonds7

About N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide

N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide (PubChem CID 90962527) has the molecular formula C22H21ClFN3O3S2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
PubChem CID90962527
Molecular FormulaC22H21ClFN3O3S2
Molecular Weight494.01 g/mol
Exact Mass493.07
IUPAC NameN-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
SMILESC#CC(C)(C)C1=CC(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2F)CC=C1Cl
InChIInChI=1S/C22H21ClFN3O3S2/c1-4-22(2,3)17-11-14(5-8-18(17)23)13-26-20(28)16-7-6-15(12-19(16)24)32(29,30)27-21-25-9-10-31-21/h1,6-12,14H,5,13H2,2-3H3,(H,25,27)(H,26,28)
InChIKeyIHUHHSDCXHNANE-UHFFFAOYSA-N
XLogP4.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487462
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
N-[2-(3,4-difluorophenyl)propan-2-yl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487390
N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 45137461
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487495
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406397
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 45137612
4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465879
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
CID 145406396
2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen
CID 158895854
N-[(2,4-difluorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486453
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide (CID 90962527) is N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide is C#CC(C)(C)C1=CC(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2F)CC=C1Cl.
What is the InChIKey of N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The InChIKey is IHUHHSDCXHNANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S2/c1-4-22(2,3)17-11-14(5-8-18(17)23)13-26-20(28)16-7-6-15(12-19(16)24)32(29,30)27-21-25-9-10-31-21/h1,6-12,14H,5,13H2,2-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide has a molecular weight of 494.01 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(2-methylbut-3-yn-2-yl)cyclohexa-2,4-dien-1-yl]methyl]-2-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 90962527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).