3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide

C23H35N3O4S — CID 55864308

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)CN(CCC)C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H35N3O4S/c1-3-15-24-22(27)19-25(16-4-2)23(28)14-11-20-9-12-21(13-10-20)31(29,30)26-17-7-5-6-8-18-26/h9-14H,3-8,15-19H2,1-2H3,(H,24,27)
InChIKeySVBPBTMFUXXHEM-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.03
Rot. Bonds10

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide (PubChem CID 55864308) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
PubChem CID55864308
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)CN(CCC)C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H35N3O4S/c1-3-15-24-22(27)19-25(16-4-2)23(28)14-11-20-9-12-21(13-10-20)31(29,30)26-17-7-5-6-8-18-26/h9-14H,3-8,15-19H2,1-2H3,(H,24,27)
InChIKeySVBPBTMFUXXHEM-UHFFFAOYSA-N
XLogP3.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butylprop-2-enamide
CID 35742010
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 55334511
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55900495
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
2-chloro-5-morpholin-4-ylsulfonyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55899477
4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 24817036
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
CID 55725920

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide (CID 55864308) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide is CCCNC(=O)CN(CCC)C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The InChIKey is SVBPBTMFUXXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-3-15-24-22(27)19-25(16-4-2)23(28)14-11-20-9-12-21(13-10-20)31(29,30)26-17-7-5-6-8-18-26/h9-14H,3-8,15-19H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide has a molecular weight of 449.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide is sourced from PubChem (CID 55864308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).