1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone

C18H21F2N3O4S — CID 8921553

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone
SMILESC[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccco1
InChIInChI=1S/C18H21F2N3O4S/c1-13(16-6-3-11-27-16)21-12-17(24)22-7-9-23(10-8-22)28(25,26)18-14(19)4-2-5-15(18)20/h2-6,11,13,21H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyFURCRQRSZWLAAA-CYBMUJFWSA-N
MW413.45 g/mol
LogP1.74
Rot. Bonds6

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone (PubChem CID 8921553) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone
PubChem CID8921553
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone
SMILESC[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccco1
InChIInChI=1S/C18H21F2N3O4S/c1-13(16-6-3-11-27-16)21-12-17(24)22-7-9-23(10-8-22)28(25,26)18-14(19)4-2-5-15(18)20/h2-6,11,13,21H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyFURCRQRSZWLAAA-CYBMUJFWSA-N
XLogP1.74
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone
CID 8919704
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81400767
2-[[(1S)-1-(furan-2-yl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81400744
(2S)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9023346
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 38522553
3-[1-(furan-2-yl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 113223074
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8557991
N-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55623713
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39983067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone (CID 8921553) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone is C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccco1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone?
The InChIKey is FURCRQRSZWLAAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-13(16-6-3-11-27-16)21-12-17(24)22-7-9-23(10-8-22)28(25,26)18-14(19)4-2-5-15(18)20/h2-6,11,13,21H,7-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone has a molecular weight of 413.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone is sourced from PubChem (CID 8921553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).