(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

C22H21NO2S2 — CID 139092648

IUPAC(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCc1ccc(S[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H21NO2S2/c1-16-7-11-18(12-8-16)26-22-15-23(21-6-4-3-5-20(21)22)27(24,25)19-13-9-17(2)10-14-19/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyMYCYPDQBHCBFLD-JOCHJYFZSA-N
MW395.55 g/mol
LogP5.35
Rot. Bonds4

About (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 139092648) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID139092648
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCc1ccc(S[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H21NO2S2/c1-16-7-11-18(12-8-16)26-22-15-23(21-6-4-3-5-20(21)22)27(24,25)19-13-9-17(2)10-14-19/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyMYCYPDQBHCBFLD-JOCHJYFZSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (CID 139092648) is (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is Cc1ccc(S[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is MYCYPDQBHCBFLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-16-7-11-18(12-8-16)26-22-15-23(21-6-4-3-5-20(21)22)27(24,25)19-13-9-17(2)10-14-19/h3-14,22H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 395.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 139092648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).