ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate

C19H21NO4S — CID 134984964

IUPACethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-10-6-4-7-11-15)14(2)20(18)25(22,23)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14-,17-,18+/m0/s1
InChIKeyLCLIWROAEKPCDY-JCGIZDLHSA-N
MW359.45 g/mol
LogP2.79
Rot. Bonds5

About ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate

ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate (PubChem CID 134984964) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
PubChem CID134984964
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-10-6-4-7-11-15)14(2)20(18)25(22,23)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14-,17-,18+/m0/s1
InChIKeyLCLIWROAEKPCDY-JCGIZDLHSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate
CID 15778714
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
4-[Methyl(phenylsulfonyl)amino]-3-phenylbutanoic acid
CID 3511377
ethyl (2S,3R,4R)-3-(2-ethoxy-2-oxoethyl)-4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118220904
methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
CID 10569676
ethyl (2R,3R,4R)-1-(benzenesulfonyl)-3,4-diphenylazetidine-2-carboxylate
CID 10598279

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate (CID 134984964) is ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate?
The InChIKey is LCLIWROAEKPCDY-JCGIZDLHSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-10-6-4-7-11-15)14(2)20(18)25(22,23)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14-,17-,18+/m0/s1.
What are the key properties of ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate?
ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 134984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).