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

C23H27FN2O3S — CID 55397769

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C23H27FN2O3S/c24-21-7-5-6-20(18-21)14-15-25-23(27)13-10-19-8-11-22(12-9-19)30(28,29)26-16-3-1-2-4-17-26/h5-13,18H,1-4,14-17H2,(H,25,27)
InChIKeyFPDJPLNEILENKF-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.76
Rot. Bonds7

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 55397769) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
PubChem CID55397769
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C23H27FN2O3S/c24-21-7-5-6-20(18-21)14-15-25-23(27)13-10-19-8-11-22(12-9-19)30(28,29)26-16-3-1-2-4-17-26/h5-13,18H,1-4,14-17H2,(H,25,27)
InChIKeyFPDJPLNEILENKF-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.76
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

4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
N-[2-(3-fluorophenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26996547
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
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
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
CID 108736448
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 134031178
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide (CID 55397769) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1cccc(F)c1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is FPDJPLNEILENKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c24-21-7-5-6-20(18-21)14-15-25-23(27)13-10-19-8-11-22(12-9-19)30(28,29)26-16-3-1-2-4-17-26/h5-13,18H,1-4,14-17H2,(H,25,27).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 430.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55397769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).