(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

C18H17Cl2N3O5S — CID 27336365

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)/C=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O5S/c1-29(27,28)13-6-7-15(16(11-13)23(25)26)21-9-10-22-17(24)8-5-12-3-2-4-14(19)18(12)20/h2-8,11,21H,9-10H2,1H3,(H,22,24)/b8-5+
InChIKeyVVMZERFNMMXZFB-VMPITWQZSA-N
MW458.32 g/mol
LogP3.55
Rot. Bonds8

About (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (PubChem CID 27336365) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
PubChem CID27336365
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)/C=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O5S/c1-29(27,28)13-6-7-15(16(11-13)23(25)26)21-9-10-22-17(24)8-5-12-3-2-4-14(19)18(12)20/h2-8,11,21H,9-10H2,1H3,(H,22,24)/b8-5+
InChIKeyVVMZERFNMMXZFB-VMPITWQZSA-N
XLogP3.55
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 26977476
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 55430181
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 2900278
(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5292076
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 52702231
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (CID 27336365) is (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is CS(=O)(=O)c1ccc(NCCNC(=O)/C=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is VVMZERFNMMXZFB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-29(27,28)13-6-7-15(16(11-13)23(25)26)21-9-10-22-17(24)8-5-12-3-2-4-14(19)18(12)20/h2-8,11,21H,9-10H2,1H3,(H,22,24)/b8-5+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 458.32 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 27336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).