2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

C18H16F3N5O4S2 — CID 72950065

IUPAC2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)C(NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C18H16F3N5O4S2/c19-13-4-2-10(8-24-13)9-1-3-11-12(7-9)31-18(25-11)14(26-17(28)15(20)21)16(27)23-5-6-32(22,29)30/h1-4,7-8,14-15H,5-6H2,(H,23,27)(H,26,28)(H2,22,29,30)
InChIKeyFKZHHUQMSWDYMC-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.32
Rot. Bonds8

About 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 72950065) has the molecular formula C18H16F3N5O4S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
PubChem CID72950065
Molecular FormulaC18H16F3N5O4S2
Molecular Weight487.49 g/mol
Exact Mass487.06
IUPAC Name2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)C(NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C18H16F3N5O4S2/c19-13-4-2-10(8-24-13)9-1-3-11-12(7-9)31-18(25-11)14(26-17(28)15(20)21)16(27)23-5-6-32(22,29)30/h1-4,7-8,14-15H,5-6H2,(H,23,27)(H,26,28)(H2,22,29,30)
InChIKeyFKZHHUQMSWDYMC-UHFFFAOYSA-N
XLogP1.32
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (CID 72950065) is 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is NS(=O)(=O)CCNC(=O)C(NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The InChIKey is FKZHHUQMSWDYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S2/c19-13-4-2-10(8-24-13)9-1-3-11-12(7-9)31-18(25-11)14(26-17(28)15(20)21)16(27)23-5-6-32(22,29)30/h1-4,7-8,14-15H,5-6H2,(H,23,27)(H,26,28)(H2,22,29,30).
What are the key properties of 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 487.49 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroacetyl)amino]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 72950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).