4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

C20H21N3O4S — CID 4820388

IUPAC4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-27-18-7-9-19(10-8-18)28(25,26)23-13-11-22(12-14-23)20(24)17-5-3-16(15-21)4-6-17/h3-10H,2,11-14H2,1H3
InChIKeyNMGRBRFHZJBOJZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.10
Rot. Bonds5

About 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 4820388) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID4820388
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-27-18-7-9-19(10-8-18)28(25,26)23-13-11-22(12-14-23)20(24)17-5-3-16(15-21)4-6-17/h3-10H,2,11-14H2,1H3
InChIKeyNMGRBRFHZJBOJZ-UHFFFAOYSA-N
XLogP2.10
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 4820388) is 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is NMGRBRFHZJBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-27-18-7-9-19(10-8-18)28(25,26)23-13-11-22(12-14-23)20(24)17-5-3-16(15-21)4-6-17/h3-10H,2,11-14H2,1H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 399.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 4820388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).