(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C23H25ClN4O4S — CID 108851152

IUPAC(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1
InChIInChI=1S/C23H25ClN4O4S/c1-15-10-16(2)22(17(3)11-15)27-23(29)18(13-25)14-26-21-12-19(4-5-20(21)24)33(30,31)28-6-8-32-9-7-28/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,27,29)/b18-14-
InChIKeyXOCLSBVROJTHPL-JXAWBTAJSA-N
MW489.00 g/mol
LogP3.74
Rot. Bonds6

About (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851152) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851152
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1
InChIInChI=1S/C23H25ClN4O4S/c1-15-10-16(2)22(17(3)11-15)27-23(29)18(13-25)14-26-21-12-19(4-5-20(21)24)33(30,31)28-6-8-32-9-7-28/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,27,29)/b18-14-
InChIKeyXOCLSBVROJTHPL-JXAWBTAJSA-N
XLogP3.74
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824396
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826633
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847795
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861164
(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
CID 108818578
ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
CID 8812538
(Z)-2-cyano-3-morpholin-4-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851082
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 27195451
4-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 26520994
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6530188

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851152) is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1.
What is the InChIKey of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is XOCLSBVROJTHPL-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-15-10-16(2)22(17(3)11-15)27-23(29)18(13-25)14-26-21-12-19(4-5-20(21)24)33(30,31)28-6-8-32-9-7-28/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,27,29)/b18-14-.
What are the key properties of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 489.00 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).