3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile

C20H16ClN3O2S — CID 141355126

IUPAC3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(CCCCCl)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C20H16ClN3O2S/c21-10-2-1-3-17-14-24(20-9-6-16(13-23)11-19(17)20)27(25,26)18-7-4-15(12-22)5-8-18/h4-9,11,14H,1-3,10H2
InChIKeyITYCRNAKGZWNPX-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.18
Rot. Bonds6

About 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile

3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile (PubChem CID 141355126) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile
PubChem CID141355126
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(CCCCCl)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C20H16ClN3O2S/c21-10-2-1-3-17-14-24(20-9-6-16(13-23)11-19(17)20)27(25,26)18-7-4-15(12-22)5-8-18/h4-9,11,14H,1-3,10H2
InChIKeyITYCRNAKGZWNPX-UHFFFAOYSA-N
XLogP4.18
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile
CID 141350735
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288
3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
CID 122536974
2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine
CID 52946223
1-(4-methylphenyl)sulfonyl-3-propylindol-5-ol
CID 59444295
5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole
CID 86221058
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868
2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
CID 85134514
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile
CID 174666480

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile (CID 141355126) is 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile is N#Cc1ccc(S(=O)(=O)n2cc(CCCCCl)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile?
The InChIKey is ITYCRNAKGZWNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-10-2-1-3-17-14-24(20-9-6-16(13-23)11-19(17)20)27(25,26)18-7-4-15(12-22)5-8-18/h4-9,11,14H,1-3,10H2.
What are the key properties of 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile?
3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile has a molecular weight of 397.89 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 141355126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).