N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide

C29H24FN3O2S2 — CID 139217187

IUPACN,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2cnc(Nc3ccc(F)cc3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24FN3O2S2/c30-25-13-15-26(16-14-25)32-29-31-19-28(36-29)24-11-17-27(18-12-24)37(34,35)33(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-19H,20-21H2,(H,31,32)
InChIKeyVMQZAWSIJKABIW-UHFFFAOYSA-N
MW529.66 g/mol
LogP7.08
Rot. Bonds9

About N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide

N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 139217187) has the molecular formula C29H24FN3O2S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID139217187
Molecular FormulaC29H24FN3O2S2
Molecular Weight529.66 g/mol
Exact Mass529.13
IUPAC NameN,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2cnc(Nc3ccc(F)cc3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24FN3O2S2/c30-25-13-15-26(16-14-25)32-29-31-19-28(36-29)24-11-17-27(18-12-24)37(34,35)33(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-19H,20-21H2,(H,31,32)
InChIKeyVMQZAWSIJKABIW-UHFFFAOYSA-N
XLogP7.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-Diphenyl-1,3-thiazol-2-amine
CID 619921
N-(4-fluorophenyl)-4-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,3-thiazol-2-amine hydrobromide
CID 2839876
1-(p-Tolyl)-3-[4-(thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 44582824
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 71624177
2,5-difluoro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137645851
4-(benzylamino)-N-thiazol-2-yl-benzenesulfonamide
CID 487903
N-benzyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 54581035
N-benzyl-5-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54585934
4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586447
US11174268, Example 25
CID 134585190
US11174268, Example 27
CID 134585252
4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 52943441

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide (CID 139217187) is N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide is O=S(=O)(c1ccc(-c2cnc(Nc3ccc(F)cc3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is VMQZAWSIJKABIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O2S2/c30-25-13-15-26(16-14-25)32-29-31-19-28(36-29)24-11-17-27(18-12-24)37(34,35)33(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-19H,20-21H2,(H,31,32).
What are the key properties of N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide?
N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 529.66 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 139217187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).