(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

C24H32N4O5S — CID 26977476

IUPAC(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)n1C1CCCCC1
InChIInChI=1S/C24H32N4O5S/c1-17-15-19(18(2)27(17)20-7-5-4-6-8-20)9-12-24(29)26-14-13-25-22-11-10-21(34(3,32)33)16-23(22)28(30)31/h9-12,15-16,20,25H,4-8,13-14H2,1-3H3,(H,26,29)/b12-9+
InChIKeyQKNWTXVTRJPTQG-FMIVXFBMSA-N
MW488.61 g/mol
LogP4.16
Rot. Bonds9

About (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (PubChem CID 26977476) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
PubChem CID26977476
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)n1C1CCCCC1
InChIInChI=1S/C24H32N4O5S/c1-17-15-19(18(2)27(17)20-7-5-4-6-8-20)9-12-24(29)26-14-13-25-22-11-10-21(34(3,32)33)16-23(22)28(30)31/h9-12,15-16,20,25H,4-8,13-14H2,1-3H3,(H,26,29)/b12-9+
InChIKeyQKNWTXVTRJPTQG-FMIVXFBMSA-N
XLogP4.16
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
(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-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 9474633
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
CID 120784786
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (CID 26977476) is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)n1C1CCCCC1.
What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is QKNWTXVTRJPTQG-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-17-15-19(18(2)27(17)20-7-5-4-6-8-20)9-12-24(29)26-14-13-25-22-11-10-21(34(3,32)33)16-23(22)28(30)31/h9-12,15-16,20,25H,4-8,13-14H2,1-3H3,(H,26,29)/b12-9+.
What are the key properties of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 488.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 26977476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).