N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

C24H20FN3O3S2 — CID 175246075

IUPACN-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CN(F)S(=O)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H20FN3O3S2/c1-17-8-5-6-13-21(17)23(29)22-15-26-24(32-22)27-19-10-7-9-18(14-19)16-28(25)33(30,31)20-11-3-2-4-12-20/h2-15H,16H2,1H3,(H,26,27)
InChIKeyHXLXTICIOJWWSF-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.50
Rot. Bonds8

About N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (PubChem CID 175246075) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
PubChem CID175246075
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC NameN-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CN(F)S(=O)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H20FN3O3S2/c1-17-8-5-6-13-21(17)23(29)22-15-26-24(32-22)27-19-10-7-9-18(14-19)16-28(25)33(30,31)20-11-3-2-4-12-20/h2-15H,16H2,1H3,(H,26,27)
InChIKeyHXLXTICIOJWWSF-UHFFFAOYSA-N
XLogP5.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11397873
[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid
CID 174498850
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 87854282
2-fluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11431608
3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442586
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 87855220
2-chloro-N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 11753209
3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
CID 10314778
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butanamide
CID 87855514
5-chloro-2-methoxy-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442567
(2,6-dichlorophenyl)-[2-(3-methylanilino)-1,3-thiazol-5-yl]methanone
CID 142932234

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (CID 175246075) is N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(Nc2cccc(CN(F)S(=O)(=O)c3ccccc3)c2)s1.
What is the InChIKey of N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The InChIKey is HXLXTICIOJWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-17-8-5-6-13-21(17)23(29)22-15-26-24(32-22)27-19-10-7-9-18(14-19)16-28(25)33(30,31)20-11-3-2-4-12-20/h2-15H,16H2,1H3,(H,26,27).
What are the key properties of N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide has a molecular weight of 481.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 175246075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).