methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate

C20H20N2O4S — CID 174572774

IUPACmethyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-26-20(23)19-11-12-21(19)14-15-6-5-9-18-17(15)10-13-22(18)27(24,25)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3
InChIKeyATBMAKLUGAEURJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.63
Rot. Bonds5

About methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate

methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate (PubChem CID 174572774) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
PubChem CID174572774
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-26-20(23)19-11-12-21(19)14-15-6-5-9-18-17(15)10-13-22(18)27(24,25)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3
InChIKeyATBMAKLUGAEURJ-UHFFFAOYSA-N
XLogP2.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[1-(benzenesulfonyl)indol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 24775577
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133109552
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
CID 174572790
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 70843107
1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate (CID 174572774) is methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate is COC(=O)C1CCN1Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate?
The InChIKey is ATBMAKLUGAEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-20(23)19-11-12-21(19)14-15-6-5-9-18-17(15)10-13-22(18)27(24,25)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3.
What are the key properties of methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate?
methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate is sourced from PubChem (CID 174572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).