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

C18H18FN3O4S2 — CID 100536181

IUPAC2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18FN3O4S2/c1-21-15-8-7-13(9-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)10-12-5-3-4-6-14(12)19/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyPSRAJYKVWCDUEQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.14
Rot. Bonds6

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

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100536181) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100536181
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18FN3O4S2/c1-21-15-8-7-13(9-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)10-12-5-3-4-6-14(12)19/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyPSRAJYKVWCDUEQ-UHFFFAOYSA-N
XLogP2.14
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560696
2-(2-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527490
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 100557424
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100516824
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526244
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526272
1-[(2-fluorophenyl)methyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 100533215
2-(3-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100531798
(2R)-2-[methyl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 100536138
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113150969
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534259

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100536181) is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is Cn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is PSRAJYKVWCDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-21-15-8-7-13(9-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)10-12-5-3-4-6-14(12)19/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 2.14, 6 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-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).