N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide

C19H21N3O5S — CID 55871955

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
SMILESCC(=CC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H21N3O5S/c1-14(15-6-4-3-5-7-15)12-19(23)21-11-10-20-17-9-8-16(28(2,26)27)13-18(17)22(24)25/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,23)
InChIKeyQWMINARGXPEYBT-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide (PubChem CID 55871955) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
PubChem CID55871955
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
SMILESCC(=CC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H21N3O5S/c1-14(15-6-4-3-5-7-15)12-19(23)21-11-10-20-17-9-8-16(28(2,26)27)13-18(17)22(24)25/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,23)
InChIKeyQWMINARGXPEYBT-UHFFFAOYSA-N
XLogP2.63
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.63
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

3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide (CID 55871955) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide is CC(=CC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide?
The InChIKey is QWMINARGXPEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14(15-6-4-3-5-7-15)12-19(23)21-11-10-20-17-9-8-16(28(2,26)27)13-18(17)22(24)25/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 55871955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).