1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one

C19H20F2N4O5S — CID 16622282

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N4O5S/c20-14-4-3-5-15(21)19(14)31(29,30)24-12-10-23(11-13-24)18(26)8-9-22-16-6-1-2-7-17(16)25(27)28/h1-7,22H,8-13H2
InChIKeyJYVXLYLEGSVPLL-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.21
Rot. Bonds7

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 16622282) has the molecular formula C19H20F2N4O5S and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID16622282
Molecular FormulaC19H20F2N4O5S
Molecular Weight454.46 g/mol
Exact Mass454.11
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N4O5S/c20-14-4-3-5-15(21)19(14)31(29,30)24-12-10-23(11-13-24)18(26)8-9-22-16-6-1-2-7-17(16)25(27)28/h1-7,22H,8-13H2
InChIKeyJYVXLYLEGSVPLL-UHFFFAOYSA-N
XLogP2.21
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
2-[(2,6-difluorophenyl)sulfonylamino]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278743
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 16622282) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is JYVXLYLEGSVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O5S/c20-14-4-3-5-15(21)19(14)31(29,30)24-12-10-23(11-13-24)18(26)8-9-22-16-6-1-2-7-17(16)25(27)28/h1-7,22H,8-13H2.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 454.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 16622282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).