(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C23H28N2O5S — CID 26994510

IUPAC(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(OCCN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-19-3-8-21(9-4-19)30-18-13-24(2)23(26)12-7-20-5-10-22(11-6-20)31(27,28)25-14-16-29-17-15-25/h3-12H,13-18H2,1-2H3/b12-7+
InChIKeyCIVJQJXRISCQGA-KPKJPENVSA-N
MW444.55 g/mol
LogP2.57
Rot. Bonds8

About (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 26994510) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID26994510
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(OCCN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-19-3-8-21(9-4-19)30-18-13-24(2)23(26)12-7-20-5-10-22(11-6-20)31(27,28)25-14-16-29-17-15-25/h3-12H,13-18H2,1-2H3/b12-7+
InChIKeyCIVJQJXRISCQGA-KPKJPENVSA-N
XLogP2.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 55696713
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
CID 55725920
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6218321
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55531051
(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6023993
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 29142216

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 26994510) is (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is Cc1ccc(OCCN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is CIVJQJXRISCQGA-KPKJPENVSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-19-3-8-21(9-4-19)30-18-13-24(2)23(26)12-7-20-5-10-22(11-6-20)31(27,28)25-14-16-29-17-15-25/h3-12H,13-18H2,1-2H3/b12-7+.
What are the key properties of (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 444.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 26994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).