(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide

C19H18ClN3O5S — CID 86878478

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H18ClN3O5S/c1-29(27,28)22-10-9-15-14(12-22)3-2-4-17(15)21-19(24)8-6-13-5-7-16(20)18(11-13)23(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,24)/b8-6+
InChIKeyJMXKJJMHNOLELF-SOFGYWHQSA-N
MW435.89 g/mol
LogP3.22
Rot. Bonds5

About (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide (PubChem CID 86878478) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
PubChem CID86878478
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H18ClN3O5S/c1-29(27,28)22-10-9-15-14(12-22)3-2-4-17(15)21-19(24)8-6-13-5-7-16(20)18(11-13)23(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,24)/b8-6+
InChIKeyJMXKJJMHNOLELF-SOFGYWHQSA-N
XLogP3.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 5213193
S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576785
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(9H-fluoren-2-yl)prop-2-enamide
CID 2269262
(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
CID 26978104
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide (CID 86878478) is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide?
The InChIKey is JMXKJJMHNOLELF-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-29(27,28)22-10-9-15-14(12-22)3-2-4-17(15)21-19(24)8-6-13-5-7-16(20)18(11-13)23(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,24)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide has a molecular weight of 435.89 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 86878478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).