[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C24H31N3O6S — CID 5139843

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C24H31N3O6S/c1-26(2)19-10-8-18(9-11-19)25-23(28)17-33-24(29)21-16-20(12-13-22(21)32-3)34(30,31)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,25,28)
InChIKeyIJNNWLDXCJVPTJ-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.12
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 5139843) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID5139843
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C24H31N3O6S/c1-26(2)19-10-8-18(9-11-19)25-23(28)17-33-24(29)21-16-20(12-13-22(21)32-3)34(30,31)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,25,28)
InChIKeyIJNNWLDXCJVPTJ-UHFFFAOYSA-N
XLogP3.12
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
CID 42962825
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
[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
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 5139843) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is IJNNWLDXCJVPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-26(2)19-10-8-18(9-11-19)25-23(28)17-33-24(29)21-16-20(12-13-22(21)32-3)34(30,31)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 489.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 5139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).