2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

C21H22FN3O4S3 — CID 55382300

IUPAC2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)C(CCSC)NS(=O)(=O)c3ccccc3)n2)cc1F
InChIInChI=1S/C21H22FN3O4S3/c1-29-19-9-8-14(12-16(19)22)18-13-31-21(23-18)24-20(26)17(10-11-30-2)25-32(27,28)15-6-4-3-5-7-15/h3-9,12-13,17,25H,10-11H2,1-2H3,(H,23,24,26)
InChIKeyNHTWRPVXYSUSPX-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.00
Rot. Bonds10

About 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (PubChem CID 55382300) has the molecular formula C21H22FN3O4S3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
PubChem CID55382300
Molecular FormulaC21H22FN3O4S3
Molecular Weight495.62 g/mol
Exact Mass495.08
IUPAC Name2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)C(CCSC)NS(=O)(=O)c3ccccc3)n2)cc1F
InChIInChI=1S/C21H22FN3O4S3/c1-29-19-9-8-14(12-16(19)22)18-13-31-21(23-18)24-20(26)17(10-11-30-2)25-32(27,28)15-6-4-3-5-7-15/h3-9,12-13,17,25H,10-11H2,1-2H3,(H,23,24,26)
InChIKeyNHTWRPVXYSUSPX-UHFFFAOYSA-N
XLogP4.00
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzenesulfonamido)-4-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 55341118
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 42906188
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155169077
N-[1-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55382385
(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119271820
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
2-(carbamoylamino)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 78775310
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55331704
2-acetamido-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 55468200
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (CID 55382300) is 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is COc1ccc(-c2csc(NC(=O)C(CCSC)NS(=O)(=O)c3ccccc3)n2)cc1F.
What is the InChIKey of 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is NHTWRPVXYSUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S3/c1-29-19-9-8-14(12-16(19)22)18-13-31-21(23-18)24-20(26)17(10-11-30-2)25-32(27,28)15-6-4-3-5-7-15/h3-9,12-13,17,25H,10-11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 495.62 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55382300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).