(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C26H26N2O7S2 — CID 2103147

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C26H26N2O7S2/c29-26(35-19-20-5-3-8-23(17-20)36(30,31)27-13-15-34-16-14-27)22-7-4-9-24(18-22)37(32,33)28-12-11-21-6-1-2-10-25(21)28/h1-10,17-18H,11-16,19H2
InChIKeyNWBRRCARNGTKJJ-UHFFFAOYSA-N
MW542.64 g/mol
LogP2.82
Rot. Bonds7

About (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2103147) has the molecular formula C26H26N2O7S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2103147
Molecular FormulaC26H26N2O7S2
Molecular Weight542.64 g/mol
Exact Mass542.12
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C26H26N2O7S2/c29-26(35-19-20-5-3-8-23(17-20)36(30,31)27-13-15-34-16-14-27)22-7-4-9-24(18-22)37(32,33)28-12-11-21-6-1-2-10-25(21)28/h1-10,17-18H,11-16,19H2
InChIKeyNWBRRCARNGTKJJ-UHFFFAOYSA-N
XLogP2.82
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2115188
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2103147) is (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is NWBRRCARNGTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S2/c29-26(35-19-20-5-3-8-23(17-20)36(30,31)27-13-15-34-16-14-27)22-7-4-9-24(18-22)37(32,33)28-12-11-21-6-1-2-10-25(21)28/h1-10,17-18H,11-16,19H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 542.64 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2103147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).