(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C20H25N3O6S — CID 3250459

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)C(C#N)=C(C)N
InChIInChI=1S/C20H25N3O6S/c1-14(22)17(12-21)18(24)13-29-20(25)16-11-15(7-8-19(16)28-2)30(26,27)23-9-5-3-4-6-10-23/h7-8,11H,3-6,9-10,13,22H2,1-2H3
InChIKeyHFVPHSNTIONLTI-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.74
Rot. Bonds7

About (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 3250459) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID3250459
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)C(C#N)=C(C)N
InChIInChI=1S/C20H25N3O6S/c1-14(22)17(12-21)18(24)13-29-20(25)16-11-15(7-8-19(16)28-2)30(26,27)23-9-5-3-4-6-10-23/h7-8,11H,3-6,9-10,13,22H2,1-2H3
InChIKeyHFVPHSNTIONLTI-UHFFFAOYSA-N
XLogP1.74
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3623942
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5139843
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534464

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 3250459) is (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)C(C#N)=C(C)N.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is HFVPHSNTIONLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-14(22)17(12-21)18(24)13-29-20(25)16-11-15(7-8-19(16)28-2)30(26,27)23-9-5-3-4-6-10-23/h7-8,11H,3-6,9-10,13,22H2,1-2H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 435.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 3250459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).