2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

C23H27F2N3O5S — CID 51930447

IUPAC2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27F2N3O5S/c1-16(17-3-5-19(24)20(25)13-17)26(2)15-23(29)27-7-9-28(10-8-27)34(30,31)18-4-6-21-22(14-18)33-12-11-32-21/h3-6,13-14,16H,7-12,15H2,1-2H3/t16-/m0/s1
InChIKeyOPGQYVTUQIAZMA-INIZCTEOSA-N
MW495.55 g/mol
LogP2.26
Rot. Bonds6

About 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 51930447) has the molecular formula C23H27F2N3O5S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID51930447
Molecular FormulaC23H27F2N3O5S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC Name2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27F2N3O5S/c1-16(17-3-5-19(24)20(25)13-17)26(2)15-23(29)27-7-9-28(10-8-27)34(30,31)18-4-6-21-22(14-18)33-12-11-32-21/h3-6,13-14,16H,7-12,15H2,1-2H3/t16-/m0/s1
InChIKeyOPGQYVTUQIAZMA-INIZCTEOSA-N
XLogP2.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 24566462
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24664397
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 51930447) is 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is C[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is OPGQYVTUQIAZMA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F2N3O5S/c1-16(17-3-5-19(24)20(25)13-17)26(2)15-23(29)27-7-9-28(10-8-27)34(30,31)18-4-6-21-22(14-18)33-12-11-32-21/h3-6,13-14,16H,7-12,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 495.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).