1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H21ClN2O3S2 — CID 52951871

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21ClN2O3S2/c22-18-6-2-4-8-21(18)29(26,27)24-13-11-23(12-14-24)10-9-19(25)17-15-28-20-7-3-1-5-16(17)20/h1-8,15H,9-14H2
InChIKeyRKQOZGWAFPRSKA-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.13
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 52951871) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID52951871
Molecular FormulaC21H21ClN2O3S2
Molecular Weight449.00 g/mol
Exact Mass448.07
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21ClN2O3S2/c22-18-6-2-4-8-21(18)29(26,27)24-13-11-23(12-14-24)10-9-19(25)17-15-28-20-7-3-1-5-16(17)20/h1-8,15H,9-14H2
InChIKeyRKQOZGWAFPRSKA-UHFFFAOYSA-N
XLogP4.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 52951871) is 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is RKQOZGWAFPRSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c22-18-6-2-4-8-21(18)29(26,27)24-13-11-23(12-14-24)10-9-19(25)17-15-28-20-7-3-1-5-16(17)20/h1-8,15H,9-14H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 449.00 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 52951871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).