(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C22H17Cl2NO4S — CID 2406084

IUPAC(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C22H17Cl2NO4S/c23-19-8-4-9-20(24)18(19)14-29-22(26)16-6-3-7-17(13-16)30(27,28)25-12-11-15-5-1-2-10-21(15)25/h1-10,13H,11-12,14H2
InChIKeyNPDWBJUUDWGZTA-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.10
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2406084) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2406084
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C22H17Cl2NO4S/c23-19-8-4-9-20(24)18(19)14-29-22(26)16-6-3-7-17(13-16)30(27,28)25-12-11-15-5-1-2-10-21(15)25/h1-10,13H,11-12,14H2
InChIKeyNPDWBJUUDWGZTA-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2115188
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(4-aminoquinazolin-2-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 27913355
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23932164
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2406084) is (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is NPDWBJUUDWGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c23-19-8-4-9-20(24)18(19)14-29-22(26)16-6-3-7-17(13-16)30(27,28)25-12-11-15-5-1-2-10-21(15)25/h1-10,13H,11-12,14H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 462.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2406084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).