2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone

C16H15F4NO3S — CID 158705417

IUPAC2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCn1cc(S(=O)(=O)CCC(F)F)cc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F4NO3S/c1-21-9-11(25(23,24)5-4-16(19)20)8-14(21)15(22)7-10-2-3-12(17)13(18)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3
InChIKeyIIAZGENSBPMIKG-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.16
Rot. Bonds7

About 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone (PubChem CID 158705417) has the molecular formula C16H15F4NO3S and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone
PubChem CID158705417
Molecular FormulaC16H15F4NO3S
Molecular Weight377.36 g/mol
Exact Mass377.07
IUPAC Name2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCn1cc(S(=O)(=O)CCC(F)F)cc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F4NO3S/c1-21-9-11(25(23,24)5-4-16(19)20)8-14(21)15(22)7-10-2-3-12(17)13(18)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3
InChIKeyIIAZGENSBPMIKG-UHFFFAOYSA-N
XLogP3.16
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide
CID 159071778
2-(3,4-difluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105124609
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
1-(3,4-diethylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 115481784
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(3-chloro-4-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 103042823
1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
CID 82919912
N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 104555783
2-(3,4-difluorophenyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109479337
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
2-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120652869
N-[(3,4-difluorophenyl)methyl]butane-1-sulfonamide
CID 110781060

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone (CID 158705417) is 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone is Cn1cc(S(=O)(=O)CCC(F)F)cc1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone?
The InChIKey is IIAZGENSBPMIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO3S/c1-21-9-11(25(23,24)5-4-16(19)20)8-14(21)15(22)7-10-2-3-12(17)13(18)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone has a molecular weight of 377.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 158705417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).