4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile

C15H15N3O4S3 — CID 4847049

IUPAC4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C15H15N3O4S3/c16-12-13-3-5-14(6-4-13)24(19,20)17-7-9-18(10-8-17)25(21,22)15-2-1-11-23-15/h1-6,11H,7-10H2
InChIKeyADTPKALEACJJTP-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.31
Rot. Bonds4

About 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile

4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 4847049) has the molecular formula C15H15N3O4S3 and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID4847049
Molecular FormulaC15H15N3O4S3
Molecular Weight397.50 g/mol
Exact Mass397.02
IUPAC Name4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C15H15N3O4S3/c16-12-13-3-5-14(6-4-13)24(19,20)17-7-9-18(10-8-17)25(21,22)15-2-1-11-23-15/h1-6,11H,7-10H2
InChIKeyADTPKALEACJJTP-UHFFFAOYSA-N
XLogP1.31
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile (CID 4847049) is 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is ADTPKALEACJJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3/c16-12-13-3-5-14(6-4-13)24(19,20)17-7-9-18(10-8-17)25(21,22)15-2-1-11-23-15/h1-6,11H,7-10H2.
What are the key properties of 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile?
4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 397.50 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 4847049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).