(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide

C20H28N2O3S — CID 108736448

IUPAC(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O3S/c1-2-3-6-9-20(23)21-15-14-18-10-12-19(13-11-18)26(24,25)22-16-7-4-5-8-17-22/h2-3,6,9-13H,4-5,7-8,14-17H2,1H3,(H,21,23)/b3-2+,9-6+
InChIKeyLTXNXHAZXOZESE-SYWUFUJHSA-N
MW376.52 g/mol
LogP3.04
Rot. Bonds7

About (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide

(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide (PubChem CID 108736448) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
PubChem CID108736448
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O3S/c1-2-3-6-9-20(23)21-15-14-18-10-12-19(13-11-18)26(24,25)22-16-7-4-5-8-17-22/h2-3,6,9-13H,4-5,7-8,14-17H2,1H3,(H,21,23)/b3-2+,9-6+
InChIKeyLTXNXHAZXOZESE-SYWUFUJHSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.04
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)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide
CID 108736056
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N'-butan-2-yl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 43888275
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 55397769

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide (CID 108736448) is (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide?
The InChIKey is LTXNXHAZXOZESE-SYWUFUJHSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-2-3-6-9-20(23)21-15-14-18-10-12-19(13-11-18)26(24,25)22-16-7-4-5-8-17-22/h2-3,6,9-13H,4-5,7-8,14-17H2,1H3,(H,21,23)/b3-2+,9-6+.
What are the key properties of (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide?
(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide has a molecular weight of 376.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 108736448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).