(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide

C16H20N2O3S — CID 9415021

IUPAC(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H20N2O3S/c1-2-3-4-10-16(19)17-14-8-7-9-15(13-14)22(20,21)18-11-5-6-12-18/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,17,19)/b3-2+,10-4+
InChIKeyJGFAPIZJNSWKFA-KHVHPYDTSA-N
MW320.41 g/mol
LogP2.54
Rot. Bonds5

About (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide

(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide (PubChem CID 9415021) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
PubChem CID9415021
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H20N2O3S/c1-2-3-4-10-16(19)17-14-8-7-9-15(13-14)22(20,21)18-11-5-6-12-18/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,17,19)/b3-2+,10-4+
InChIKeyJGFAPIZJNSWKFA-KHVHPYDTSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
N-(3-sulfamoylphenyl)hexa-2,4-dienamide
CID 60635779
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-3-(5-methylfuran-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26592569
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
4-morpholin-4-yl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 154772070
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(2E,4E)-N-(2-piperidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 60549459
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
(2E,4E)-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 18287293

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide (CID 9415021) is (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide is C/C=C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide?
The InChIKey is JGFAPIZJNSWKFA-KHVHPYDTSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-3-4-10-16(19)17-14-8-7-9-15(13-14)22(20,21)18-11-5-6-12-18/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,17,19)/b3-2+,10-4+.
What are the key properties of (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide?
(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide has a molecular weight of 320.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide is sourced from PubChem (CID 9415021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).