3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide

C22H26N4O4S — CID 90795656

IUPAC3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide
SMILESCC(C)OCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-16(2)30-15-18-5-8-20(31(24,28)29)13-21(18)22(27)26-11-9-25(10-12-26)19-6-3-17(14-23)4-7-19/h3-8,13,16H,9-12,15H2,1-2H3,(H2,24,28,29)
InChIKeyPGOLQPCSEZWJSC-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.09
Rot. Bonds6

About 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide

3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide (PubChem CID 90795656) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide
PubChem CID90795656
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide
SMILESCC(C)OCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-16(2)30-15-18-5-8-20(31(24,28)29)13-21(18)22(27)26-11-9-25(10-12-26)19-6-3-17(14-23)4-7-19/h3-8,13,16H,9-12,15H2,1-2H3,(H2,24,28,29)
InChIKeyPGOLQPCSEZWJSC-UHFFFAOYSA-N
XLogP2.09
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide (CID 90795656) is 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide is CC(C)OCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide?
The InChIKey is PGOLQPCSEZWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-16(2)30-15-18-5-8-20(31(24,28)29)13-21(18)22(27)26-11-9-25(10-12-26)19-6-3-17(14-23)4-7-19/h3-8,13,16H,9-12,15H2,1-2H3,(H2,24,28,29).
What are the key properties of 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide?
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide is sourced from PubChem (CID 90795656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).