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

C16H21NO6S — CID 16642404

IUPAC(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CC(C)OC(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)/b7-5+
InChIKeyPJDMAZRDQUCBAN-FNORWQNLSA-N
MW355.41 g/mol
LogP1.59
Rot. Bonds5

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

(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 16642404) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
PubChem CID16642404
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CC(C)OC(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)/b7-5+
InChIKeyPJDMAZRDQUCBAN-FNORWQNLSA-N
XLogP1.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate
CID 9160639
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 125114096
(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
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160655
3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4533150
(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid
CID 167932004

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (CID 16642404) is (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CC(C)OC(C)C1.
What is the InChIKey of (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is PJDMAZRDQUCBAN-FNORWQNLSA-N. 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)/b7-5+.
What are the key properties of (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 355.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 16642404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).