(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C18H20Cl2N4O4S — CID 55486331

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20Cl2N4O4S/c1-12-14(18(20)23(2)22-12)4-6-17(25)21-13-3-5-15(19)16(11-13)29(26,27)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H,21,25)/b6-4+
InChIKeyCBPXMNPAWWVBON-GQCTYLIASA-N
MW459.36 g/mol
LogP2.71
Rot. Bonds5

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 55486331) has the molecular formula C18H20Cl2N4O4S and a molecular weight of 459.36 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID55486331
Molecular FormulaC18H20Cl2N4O4S
Molecular Weight459.36 g/mol
Exact Mass458.06
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20Cl2N4O4S/c1-12-14(18(20)23(2)22-12)4-6-17(25)21-13-3-5-15(19)16(11-13)29(26,27)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H,21,25)/b6-4+
InChIKeyCBPXMNPAWWVBON-GQCTYLIASA-N
XLogP2.71
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 5035065
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 134036405
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953377
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 60613344
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 33308735
2-[[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 16555054
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55817712
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 30270506
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 24673153

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 55486331) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is CBPXMNPAWWVBON-GQCTYLIASA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S/c1-12-14(18(20)23(2)22-12)4-6-17(25)21-13-3-5-15(19)16(11-13)29(26,27)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H,21,25)/b6-4+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 459.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 55486331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).