2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C16H13ClFN3O3S2 — CID 2093093

IUPAC2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3O3S2/c1-21(26(23,24)12-5-2-10(17)3-6-12)9-15(22)20-16-19-13-7-4-11(18)8-14(13)25-16/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyNYABCCQKOLQGOX-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.35
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2093093) has the molecular formula C16H13ClFN3O3S2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2093093
Molecular FormulaC16H13ClFN3O3S2
Molecular Weight413.88 g/mol
Exact Mass413.01
IUPAC Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3O3S2/c1-21(26(23,24)12-5-2-10(17)3-6-12)9-15(22)20-16-19-13-7-4-11(18)8-14(13)25-16/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyNYABCCQKOLQGOX-UHFFFAOYSA-N
XLogP3.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 2093093) is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NYABCCQKOLQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S2/c1-21(26(23,24)12-5-2-10(17)3-6-12)9-15(22)20-16-19-13-7-4-11(18)8-14(13)25-16/h2-8H,9H2,1H3,(H,19,20,22).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 413.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2093093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).