1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile

C21H22N4O3S — CID 118181439

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBOYZOXNIMFFRQX-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.51
Rot. Bonds4

About 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile (PubChem CID 118181439) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
PubChem CID118181439
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBOYZOXNIMFFRQX-UHFFFAOYSA-N
XLogP2.51
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
CID 155371435
5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520126
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868
1-(3,4-dimethoxyphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 69051523
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
CID 118181405
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
7-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520130
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile (CID 118181439) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile is COc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The InChIKey is BOYZOXNIMFFRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile has a molecular weight of 410.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile is sourced from PubChem (CID 118181439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).