3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole

C16H17NO4S2 — CID 87026996

IUPAC3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
SMILESCC1CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C16H17NO4S2/c1-12-11-17(14-8-4-3-7-13(12)14)23(20,21)16-10-6-5-9-15(16)22(2,18)19/h3-10,12H,11H2,1-2H3
InChIKeyZUYWHFUIAZQYMQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.40
Rot. Bonds3

About 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole

3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 87026996) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID87026996
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
SMILESCC1CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C16H17NO4S2/c1-12-11-17(14-8-4-3-7-13(12)14)23(20,21)16-10-6-5-9-15(16)22(2,18)19/h3-10,12H,11H2,1-2H3
InChIKeyZUYWHFUIAZQYMQ-UHFFFAOYSA-N
XLogP2.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 60534822
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
CID 60534645
3-methyl-8-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]quinoline
CID 60534583
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
8-fluoro-5-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]quinoline
CID 60534849
2-[4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 56797616
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
6-chloro-5-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 60540045
(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534083

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole (CID 87026996) is 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole is CC1CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is ZUYWHFUIAZQYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-12-11-17(14-8-4-3-7-13(12)14)23(20,21)16-10-6-5-9-15(16)22(2,18)19/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole?
3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 351.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 87026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).