2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide

C17H18F3NO4S2 — CID 123753915

IUPAC2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO4S2/c1-27(24,25)9-12-6-7-14(26-12)10-2-4-11(5-3-10)15(22)13(8-18)21-17(23)16(19)20/h2-7,13,15-16,22H,8-9H2,1H3,(H,21,23)
InChIKeyVWCJQFVIPFIHSU-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.71
Rot. Bonds8

About 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide (PubChem CID 123753915) has the molecular formula C17H18F3NO4S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide
PubChem CID123753915
Molecular FormulaC17H18F3NO4S2
Molecular Weight421.46 g/mol
Exact Mass421.06
IUPAC Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO4S2/c1-27(24,25)9-12-6-7-14(26-12)10-2-4-11(5-3-10)15(22)13(8-18)21-17(23)16(19)20/h2-7,13,15-16,22H,8-9H2,1H3,(H,21,23)
InChIKeyVWCJQFVIPFIHSU-UHFFFAOYSA-N
XLogP2.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90074902
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-(1,3-thiazol-5-yl)phenyl]propan-2-yl]acetamide
CID 10215239
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90075014
N-[(1R,2S)-1-[4-(4-cyanophenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 142806634
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 23570510
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134
2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123617755
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide (CID 123753915) is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1.
What is the InChIKey of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is VWCJQFVIPFIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S2/c1-27(24,25)9-12-6-7-14(26-12)10-2-4-11(5-3-10)15(22)13(8-18)21-17(23)16(19)20/h2-7,13,15-16,22H,8-9H2,1H3,(H,21,23).
What are the key properties of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123753915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).