[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate

C22H26N2O6S — CID 2108270

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-3-17-4-8-19(9-5-17)23-21(25)16(2)30-22(26)18-6-10-20(11-7-18)31(27,28)24-12-14-29-15-13-24/h4-11,16H,3,12-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyNAPSNNLSYOIKLQ-INIZCTEOSA-N
MW446.53 g/mol
LogP2.45
Rot. Bonds7

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2108270) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2108270
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-3-17-4-8-19(9-5-17)23-21(25)16(2)30-22(26)18-6-10-20(11-7-18)31(27,28)24-12-14-29-15-13-24/h4-11,16H,3,12-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyNAPSNNLSYOIKLQ-INIZCTEOSA-N
XLogP2.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 98413004
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790419
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 26002719
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 22108903
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548272
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate (CID 2108270) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NAPSNNLSYOIKLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-3-17-4-8-19(9-5-17)23-21(25)16(2)30-22(26)18-6-10-20(11-7-18)31(27,28)24-12-14-29-15-13-24/h4-11,16H,3,12-15H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 446.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2108270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).