(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C22H23F2N3O3S — CID 40984857

IUPAC(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H23F2N3O3S/c1-14-21(17-5-3-4-6-20(17)25-14)22(28)15(2)26-9-11-27(12-10-26)31(29,30)16-7-8-18(23)19(24)13-16/h3-8,13,15,25H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyGVIOOBPASAVEPV-HNNXBMFYSA-N
MW447.51 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 40984857) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID40984857
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H23F2N3O3S/c1-14-21(17-5-3-4-6-20(17)25-14)22(28)15(2)26-9-11-27(12-10-26)31(29,30)16-7-8-18(23)19(24)13-16/h3-8,13,15,25H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyGVIOOBPASAVEPV-HNNXBMFYSA-N
XLogP3.33
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
N-carbamoyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55354582
(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9375847
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8587205
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 18082753
(2-methyl-1H-indol-3-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 134044753
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
CID 16958500
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41081379
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55811284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 40984857) is (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is GVIOOBPASAVEPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-14-21(17-5-3-4-6-20(17)25-14)22(28)15(2)26-9-11-27(12-10-26)31(29,30)16-7-8-18(23)19(24)13-16/h3-8,13,15,25H,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 447.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 40984857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).