1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol

C22H22ClNO3S2 — CID 10456297

IUPAC1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol
SMILESCCC1(O)CCC(Sc2ccc(Cl)cc2)c2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22ClNO3S2/c1-2-22(25)14-12-20(28-17-10-8-16(23)9-11-17)21-19(22)13-15-24(21)29(26,27)18-6-4-3-5-7-18/h3-11,13,15,20,25H,2,12,14H2,1H3
InChIKeyVEARQAZTPXVJOY-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.60
Rot. Bonds5

About 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol

1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol (PubChem CID 10456297) has the molecular formula C22H22ClNO3S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol
PubChem CID10456297
Molecular FormulaC22H22ClNO3S2
Molecular Weight448.01 g/mol
Exact Mass447.07
IUPAC Name1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol
SMILESCCC1(O)CCC(Sc2ccc(Cl)cc2)c2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22ClNO3S2/c1-2-22(25)14-12-20(28-17-10-8-16(23)9-11-17)21-19(22)13-15-24(21)29(26,27)18-6-4-3-5-7-18/h3-11,13,15,20,25H,2,12,14H2,1H3
InChIKeyVEARQAZTPXVJOY-UHFFFAOYSA-N
XLogP5.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydroindole
CID 10410409
4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride
CID 11091685
1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfinyl-6,7-dihydro-5H-indol-4-one
CID 10478014
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 17473186
1-(4-chlorophenyl)sulfonylindole
CID 4689237
(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole
CID 102591755
(2S)-1-(4-chlorophenyl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 2320261
(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 66933196
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol?
The IUPAC name of 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol (CID 10456297) is 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol?
The canonical SMILES for 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol is CCC1(O)CCC(Sc2ccc(Cl)cc2)c2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol?
The InChIKey is VEARQAZTPXVJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S2/c1-2-22(25)14-12-20(28-17-10-8-16(23)9-11-17)21-19(22)13-15-24(21)29(26,27)18-6-4-3-5-7-18/h3-11,13,15,20,25H,2,12,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol?
1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol has a molecular weight of 448.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol is sourced from PubChem (CID 10456297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).