(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide

C16H13ClN2O5S — CID 27334931

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25(23,24)13-4-2-3-12(10-13)18-16(20)8-6-11-5-7-14(17)15(9-11)19(21)22/h2-10H,1H3,(H,18,20)/b8-6+
InChIKeyRCIFIXDQOFVMKW-SOFGYWHQSA-N
MW380.81 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 27334931) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID27334931
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25(23,24)13-4-2-3-12(10-13)18-16(20)8-6-11-5-7-14(17)15(9-11)19(21)22/h2-10H,1H3,(H,18,20)/b8-6+
InChIKeyRCIFIXDQOFVMKW-SOFGYWHQSA-N
XLogP3.30
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.30
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

(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
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 35350015
(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
CID 26978104
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 27334931) is (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is RCIFIXDQOFVMKW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c1-25(23,24)13-4-2-3-12(10-13)18-16(20)8-6-11-5-7-14(17)15(9-11)19(21)22/h2-10H,1H3,(H,18,20)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 380.81 g/mol, XLogP of 3.30, 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-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 27334931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).