3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide

C21H35N3O3S — CID 55978028

IUPAC3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
SMILESCCN(CCCNC(=O)C=Cc1cc(C)n(C2CCCCC2)c1C)S(C)(=O)=O
InChIInChI=1S/C21H35N3O3S/c1-5-23(28(4,26)27)15-9-14-22-21(25)13-12-19-16-17(2)24(18(19)3)20-10-7-6-8-11-20/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,22,25)
InChIKeyODJXIVZDPAQORJ-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.41
Rot. Bonds9

About 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide

3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide (PubChem CID 55978028) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
PubChem CID55978028
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
SMILESCCN(CCCNC(=O)C=Cc1cc(C)n(C2CCCCC2)c1C)S(C)(=O)=O
InChIInChI=1S/C21H35N3O3S/c1-5-23(28(4,26)27)15-9-14-22-21(25)13-12-19-16-17(2)24(18(19)3)20-10-7-6-8-11-20/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,22,25)
InChIKeyODJXIVZDPAQORJ-UHFFFAOYSA-N
XLogP3.41
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 9474633
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 26977476
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163414
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
CID 55993781
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide
CID 86904127
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 76879068
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide?
The IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide (CID 55978028) is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide.
What is the SMILES notation for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide?
The canonical SMILES for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide is CCN(CCCNC(=O)C=Cc1cc(C)n(C2CCCCC2)c1C)S(C)(=O)=O.
What is the InChIKey of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide?
The InChIKey is ODJXIVZDPAQORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-5-23(28(4,26)27)15-9-14-22-21(25)13-12-19-16-17(2)24(18(19)3)20-10-7-6-8-11-20/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,22,25).
What are the key properties of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide?
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide has a molecular weight of 409.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 55978028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).