(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol

C22H25F2N3O3S — CID 92589991

IUPAC(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol
SMILESCCn1cc([C@@H](O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C22H25F2N3O3S/c1-2-26-14-18(17-5-3-4-6-21(17)26)22(28)15-25-9-11-27(12-10-25)31(29,30)16-7-8-19(23)20(24)13-16/h3-8,13-14,22,28H,2,9-12,15H2,1H3/t22-/m0/s1
InChIKeyFKIKVFVDDMLMAJ-QFIPXVFZSA-N
MW449.52 g/mol
LogP2.98
Rot. Bonds6

About (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol

(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol (PubChem CID 92589991) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol
PubChem CID92589991
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol
SMILESCCn1cc([C@@H](O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C22H25F2N3O3S/c1-2-26-14-18(17-5-3-4-6-21(17)26)22(28)15-25-9-11-27(12-10-25)31(29,30)16-7-8-19(23)20(24)13-16/h3-8,13-14,22,28H,2,9-12,15H2,1H3/t22-/m0/s1
InChIKeyFKIKVFVDDMLMAJ-QFIPXVFZSA-N
XLogP2.98
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(1-ethylindol-3-yl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 92589994
(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 51872225
(1R)-1-(1-ethylindol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51872224
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
1-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 55832725
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 46515456
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
1-(1-benzothiophen-3-ylmethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 24556207
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 4828514

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol?
The IUPAC name of (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol (CID 92589991) is (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol.
What is the SMILES notation for (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol?
The canonical SMILES for (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol is CCn1cc([C@@H](O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21.
What is the InChIKey of (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol?
The InChIKey is FKIKVFVDDMLMAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-2-26-14-18(17-5-3-4-6-21(17)26)22(28)15-25-9-11-27(12-10-25)31(29,30)16-7-8-19(23)20(24)13-16/h3-8,13-14,22,28H,2,9-12,15H2,1H3/t22-/m0/s1.
What are the key properties of (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol?
(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol has a molecular weight of 449.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol is sourced from PubChem (CID 92589991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).