5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole

C22H18ClNO2S2 — CID 175784604

IUPAC5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
SMILES[2H]c1c(Cl)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18ClNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D
InChIKeyVLPNWZOAYAYRRX-FCFVPJCTSA-N
MW428.98 g/mol
LogP6.23
Rot. Bonds4

About 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole

5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole (PubChem CID 175784604) has the molecular formula C22H18ClNO2S2 and a molecular weight of 428.98 g/mol. Its IUPAC name is 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole.

Molecular Properties

Compound Name5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
PubChem CID175784604
Molecular FormulaC22H18ClNO2S2
Molecular Weight428.98 g/mol
Exact Mass428.05
IUPAC Name5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
SMILES[2H]c1c(Cl)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18ClNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D
InChIKeyVLPNWZOAYAYRRX-FCFVPJCTSA-N
XLogP6.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.98
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
CID 175784611
4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
CID 175784563
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
2-(4-chlorophenyl)-5-fluoro-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132506395
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1-(benzenesulfonyl)-2,3-bis(4-chlorophenyl)indole
CID 15473667
6-chloro-1-methyl-9-(4-methylphenyl)sulfonylcarbazole
CID 102042180
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
CID 88924885
(4-chlorophenyl)-[3-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanol
CID 171986052
6-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 138983532

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The IUPAC name of 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole (CID 175784604) is 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole.
What is the SMILES notation for 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The canonical SMILES for 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole is [2H]c1c(Cl)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The InChIKey is VLPNWZOAYAYRRX-FCFVPJCTSA-N. The full InChI is InChI=1S/C22H18ClNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D.
What are the key properties of 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole has a molecular weight of 428.98 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole is sourced from PubChem (CID 175784604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).