2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile

C22H24N4O3S — CID 46944834

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H24N4O3S/c1-3-26-21-15-17(29-2)9-10-19(21)20(16-23)22(26)24-11-13-25(14-12-24)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14H2,1-2H3
InChIKeyFBOQPNQSQFHWBR-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile

2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile (PubChem CID 46944834) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
PubChem CID46944834
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H24N4O3S/c1-3-26-21-15-17(29-2)9-10-19(21)20(16-23)22(26)24-11-13-25(14-12-24)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14H2,1-2H3
InChIKeyFBOQPNQSQFHWBR-UHFFFAOYSA-N
XLogP3.05
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352225
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
1-ethyl-6-methoxy-2-thiophen-3-ylindole-3-carbonitrile
CID 58694271
1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
CID 143184280
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
1-(4-ethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1098869

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile (CID 46944834) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile is CCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The InChIKey is FBOQPNQSQFHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-26-21-15-17(29-2)9-10-19(21)20(16-23)22(26)24-11-13-25(14-12-24)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-1-ethyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 46944834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).