2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

C17H18F3N3O4S — CID 90074737

IUPAC2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESNS(=O)(=O)Cc1ccc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O4S/c18-7-14(23-17(25)16(19)20)15(24)11-3-1-10(2-4-11)12-5-6-13(22-8-12)9-28(21,26)27/h1-6,8,14-16,24H,7,9H2,(H,23,25)(H2,21,26,27)/t14-,15+/m1/s1
InChIKeyRQGAUQJEDABXOE-CABCVRRESA-N
MW417.41 g/mol
LogP1.29
Rot. Bonds8

About 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 90074737) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID90074737
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESNS(=O)(=O)Cc1ccc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O4S/c18-7-14(23-17(25)16(19)20)15(24)11-3-1-10(2-4-11)12-5-6-13(22-8-12)9-28(21,26)27/h1-6,8,14-16,24H,7,9H2,(H,23,25)(H2,21,26,27)/t14-,15+/m1/s1
InChIKeyRQGAUQJEDABXOE-CABCVRRESA-N
XLogP1.29
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 90074737) is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is NS(=O)(=O)Cc1ccc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is RQGAUQJEDABXOE-CABCVRRESA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c18-7-14(23-17(25)16(19)20)15(24)11-3-1-10(2-4-11)12-5-6-13(22-8-12)9-28(21,26)27/h1-6,8,14-16,24H,7,9H2,(H,23,25)(H2,21,26,27)/t14-,15+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 417.41 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90074737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).