(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C26H34N2O3S — CID 108759473

IUPAC(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H34N2O3S/c1-21(2)24-12-7-22(8-13-24)11-16-26(29)27-18-17-23-9-14-25(15-10-23)32(30,31)28-19-5-3-4-6-20-28/h7-16,21H,3-6,17-20H2,1-2H3,(H,27,29)/b16-11+
InChIKeyVKZNHIDBTUDFCW-LFIBNONCSA-N
MW454.64 g/mol
LogP4.75
Rot. Bonds8

About (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108759473) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108759473
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H34N2O3S/c1-21(2)24-12-7-22(8-13-24)11-16-26(29)27-18-17-23-9-14-25(15-10-23)32(30,31)28-19-5-3-4-6-20-28/h7-16,21H,3-6,17-20H2,1-2H3,(H,27,29)/b16-11+
InChIKeyVKZNHIDBTUDFCW-LFIBNONCSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 55397769
(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
CID 108736448
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
N'-butan-2-yl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 43888275
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 108759473) is (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is VKZNHIDBTUDFCW-LFIBNONCSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-21(2)24-12-7-22(8-13-24)11-16-26(29)27-18-17-23-9-14-25(15-10-23)32(30,31)28-19-5-3-4-6-20-28/h7-16,21H,3-6,17-20H2,1-2H3,(H,27,29)/b16-11+.
What are the key properties of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 454.64 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108759473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).