2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C20H20FN3O3S3 — CID 42906188

IUPAC2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H20FN3O3S3/c1-28-12-11-16(24-30(26,27)18-10-6-5-9-15(18)21)19(25)23-20-22-17(13-29-20)14-7-3-2-4-8-14/h2-10,13,16,24H,11-12H2,1H3,(H,22,23,25)
InChIKeyROCSCUBVYUOGDZ-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.99
Rot. Bonds9

About 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 42906188) has the molecular formula C20H20FN3O3S3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID42906188
Molecular FormulaC20H20FN3O3S3
Molecular Weight465.60 g/mol
Exact Mass465.07
IUPAC Name2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H20FN3O3S3/c1-28-12-11-16(24-30(26,27)18-10-6-5-9-15(18)21)19(25)23-20-22-17(13-29-20)14-7-3-2-4-8-14/h2-10,13,16,24H,11-12H2,1H3,(H,22,23,25)
InChIKeyROCSCUBVYUOGDZ-UHFFFAOYSA-N
XLogP3.99
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55382300
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 41104070
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
2-(carbamoylamino)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 78775310
2-(benzenesulfonamido)-4-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 55341118
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 42906188) is 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is ROCSCUBVYUOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S3/c1-28-12-11-16(24-30(26,27)18-10-6-5-9-15(18)21)19(25)23-20-22-17(13-29-20)14-7-3-2-4-8-14/h2-10,13,16,24H,11-12H2,1H3,(H,22,23,25).
What are the key properties of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 465.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 42906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).