(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate

C16H20NO6S- — CID 9160639

IUPAC(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C16H21NO6S/c1-11-9-17(10-12(2)23-11)24(20,21)15-8-13(5-7-16(18)19)4-6-14(15)22-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)/p-1/b7-5+/t11-,12-/m0/s1
InChIKeyPJDMAZRDQUCBAN-YILIYONBSA-M
MW354.40 g/mol
LogP0.26
Rot. Bonds5

About (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate

(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate (PubChem CID 9160639) has the molecular formula C16H20NO6S- and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate
PubChem CID9160639
Molecular FormulaC16H20NO6S-
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C16H21NO6S/c1-11-9-17(10-12(2)23-11)24(20,21)15-8-13(5-7-16(18)19)4-6-14(15)22-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)/p-1/b7-5+/t11-,12-/m0/s1
InChIKeyPJDMAZRDQUCBAN-YILIYONBSA-M
XLogP0.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 125114096
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
4-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 3154510
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-methoxy-N-methylbenzamide
CID 6471850
(2R,6S)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185850
(2R,6R)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185861
(2R,6S)-4-(5-bromo-2-methoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7314575

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate (CID 9160639) is (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate is COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate?
The InChIKey is PJDMAZRDQUCBAN-YILIYONBSA-M. The full InChI is InChI=1S/C16H21NO6S/c1-11-9-17(10-12(2)23-11)24(20,21)15-8-13(5-7-16(18)19)4-6-14(15)22-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)/p-1/b7-5+/t11-,12-/m0/s1.
What are the key properties of (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate?
(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 9160639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).