1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine

C26H23ClN2O2S2 — CID 2814416

IUPAC1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine
SMILESCc1c(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H23ClN2O2S2/c1-17-23-16-18(27)10-11-24(23)32-26(17)33(30,31)29-14-12-28(13-15-29)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25/h2-11,16,25H,12-15H2,1H3
InChIKeyYLIAPEOBNAFXOX-UHFFFAOYSA-N
MW495.07 g/mol
LogP5.94
Rot. Bonds3

About 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine

1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine (PubChem CID 2814416) has the molecular formula C26H23ClN2O2S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine
PubChem CID2814416
Molecular FormulaC26H23ClN2O2S2
Molecular Weight495.07 g/mol
Exact Mass494.09
IUPAC Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine
SMILESCc1c(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H23ClN2O2S2/c1-17-23-16-18(27)10-11-24(23)32-26(17)33(30,31)29-14-12-28(13-15-29)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25/h2-11,16,25H,12-15H2,1H3
InChIKeyYLIAPEOBNAFXOX-UHFFFAOYSA-N
XLogP5.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine?
The IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine (CID 2814416) is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine is Cc1c(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine?
The InChIKey is YLIAPEOBNAFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2S2/c1-17-23-16-18(27)10-11-24(23)32-26(17)33(30,31)29-14-12-28(13-15-29)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25/h2-11,16,25H,12-15H2,1H3.
What are the key properties of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine?
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine has a molecular weight of 495.07 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine is sourced from PubChem (CID 2814416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).