ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate

C17H23NO4S — CID 102342020

IUPACethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
SMILESCCC[C@@H]1[C@@H](/C=C/C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-4-6-15-16(11-12-17(19)22-5-2)18(15)23(20,21)14-9-7-13(3)8-10-14/h7-12,15-16H,4-6H2,1-3H3/b12-11+/t15-,16-,18?/m1/s1
InChIKeyQFUKTUPAKSGJAS-UQPYMKQVSA-N
MW337.44 g/mol
LogP2.66
Rot. Bonds7

About ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate (PubChem CID 102342020) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
PubChem CID102342020
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
SMILESCCC[C@@H]1[C@@H](/C=C/C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-4-6-15-16(11-12-17(19)22-5-2)18(15)23(20,21)14-9-7-13(3)8-10-14/h7-12,15-16H,4-6H2,1-3H3/b12-11+/t15-,16-,18?/m1/s1
InChIKeyQFUKTUPAKSGJAS-UQPYMKQVSA-N
XLogP2.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine
CID 71615202
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate (CID 102342020) is ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate is CCC[C@@H]1[C@@H](/C=C/C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate?
The InChIKey is QFUKTUPAKSGJAS-UQPYMKQVSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-6-15-16(11-12-17(19)22-5-2)18(15)23(20,21)14-9-7-13(3)8-10-14/h7-12,15-16H,4-6H2,1-3H3/b12-11+/t15-,16-,18?/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate has a molecular weight of 337.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 102342020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).