3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C17H19ClN2O5S3 — CID 2094713

IUPAC3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19ClN2O5S3/c18-14-3-5-15(6-4-14)27(22,23)13-7-16(21)19-8-10-20(11-9-19)28(24,25)17-2-1-12-26-17/h1-6,12H,7-11,13H2
InChIKeyRSACWXVOYKLLSB-UHFFFAOYSA-N
MW463.00 g/mol
LogP2.10
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 2094713) has the molecular formula C17H19ClN2O5S3 and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID2094713
Molecular FormulaC17H19ClN2O5S3
Molecular Weight463.00 g/mol
Exact Mass462.01
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19ClN2O5S3/c18-14-3-5-15(6-4-14)27(22,23)13-7-16(21)19-8-10-20(11-9-19)28(24,25)17-2-1-12-26-17/h1-6,12H,7-11,13H2
InChIKeyRSACWXVOYKLLSB-UHFFFAOYSA-N
XLogP2.10
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 2094713) is 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is RSACWXVOYKLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S3/c18-14-3-5-15(6-4-14)27(22,23)13-7-16(21)19-8-10-20(11-9-19)28(24,25)17-2-1-12-26-17/h1-6,12H,7-11,13H2.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 463.00 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).