4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C21H23N3O5S2 — CID 46490464

IUPAC4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-16(2)30(26,27)19-9-5-18(6-10-19)21(25)23-11-13-24(14-12-23)31(28,29)20-7-3-17(15-22)4-8-20/h3-10,16H,11-14H2,1-2H3
InChIKeyCBENURYWXJAFPK-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.89
Rot. Bonds5

About 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46490464) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46490464
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-16(2)30(26,27)19-9-5-18(6-10-19)21(25)23-11-13-24(14-12-23)31(28,29)20-7-3-17(15-22)4-8-20/h3-10,16H,11-14H2,1-2H3
InChIKeyCBENURYWXJAFPK-UHFFFAOYSA-N
XLogP1.89
TPSA115.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 53078958
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 46490464) is 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CBENURYWXJAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-16(2)30(26,27)19-9-5-18(6-10-19)21(25)23-11-13-24(14-12-23)31(28,29)20-7-3-17(15-22)4-8-20/h3-10,16H,11-14H2,1-2H3.
What are the key properties of 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 461.57 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46490464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).