3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H21ClFN3O3S — CID 86206796

IUPAC3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCn1ccc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3S/c22-17-2-1-16-7-9-24(20(16)15-17)10-8-21(27)25-11-13-26(14-12-25)30(28,29)19-5-3-18(23)4-6-19/h1-7,9,15H,8,10-14H2
InChIKeyGGLRDWQAUKDPDC-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.36
Rot. Bonds5

About 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 86206796) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID86206796
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCn1ccc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3S/c22-17-2-1-16-7-9-24(20(16)15-17)10-8-21(27)25-11-13-26(14-12-25)30(28,29)19-5-3-18(23)4-6-19/h1-7,9,15H,8,10-14H2
InChIKeyGGLRDWQAUKDPDC-UHFFFAOYSA-N
XLogP3.36
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
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1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
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3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
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2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 86206796) is 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCn1ccc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is GGLRDWQAUKDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c22-17-2-1-16-7-9-24(20(16)15-17)10-8-21(27)25-11-13-26(14-12-25)30(28,29)19-5-3-18(23)4-6-19/h1-7,9,15H,8,10-14H2.
What are the key properties of 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 449.94 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 86206796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).