3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide

C25H31N3O4S — CID 4787075

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
SMILESCc1cccc(NC(=O)CNC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C25H31N3O4S/c1-19-8-7-9-23(20(19)2)27-25(30)18-26-24(29)15-12-21-10-13-22(14-11-21)33(31,32)28-16-5-3-4-6-17-28/h7-15H,3-6,16-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyWQJMFLIGLRBKCH-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.64
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 4787075) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID4787075
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
SMILESCc1cccc(NC(=O)CNC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C25H31N3O4S/c1-19-8-7-9-23(20(19)2)27-25(30)18-26-24(29)15-12-21-10-13-22(14-11-21)33(31,32)28-16-5-3-4-6-17-28/h7-15H,3-6,16-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyWQJMFLIGLRBKCH-UHFFFAOYSA-N
XLogP3.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 6212342
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
(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
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide (CID 4787075) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide is Cc1cccc(NC(=O)CNC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is WQJMFLIGLRBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-8-7-9-23(20(19)2)27-25(30)18-26-24(29)15-12-21-10-13-22(14-11-21)33(31,32)28-16-5-3-4-6-17-28/h7-15H,3-6,16-18H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 469.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 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-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 4787075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).