2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C20H22FN3O4S2 — CID 100560696

IUPAC2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21
InChIInChI=1S/C20H22FN3O4S2/c1-13(2)24-17-9-8-15(10-18(17)29-20(24)26)22-19(25)12-23(30(3,27)28)11-14-6-4-5-7-16(14)21/h4-10,13H,11-12H2,1-3H3,(H,22,25)
InChIKeyUQZMWAKCCBQWFY-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.18
Rot. Bonds7

About 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100560696) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID100560696
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21
InChIInChI=1S/C20H22FN3O4S2/c1-13(2)24-17-9-8-15(10-18(17)29-20(24)26)22-19(25)12-23(30(3,27)28)11-14-6-4-5-7-16(14)21/h4-10,13H,11-12H2,1-3H3,(H,22,25)
InChIKeyUQZMWAKCCBQWFY-UHFFFAOYSA-N
XLogP3.18
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100536181
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550553
1-(2-fluorophenyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100554967
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 100557424
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552758
2-(2-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527490
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100559058
2-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560197
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552733
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100516824
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100560696) is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is CC(C)n1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is UQZMWAKCCBQWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-13(2)24-17-9-8-15(10-18(17)29-20(24)26)22-19(25)12-23(30(3,27)28)11-14-6-4-5-7-16(14)21/h4-10,13H,11-12H2,1-3H3,(H,22,25).
What are the key properties of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100560696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).