[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C24H29N3O6S — CID 55398874

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H29N3O6S/c1-2-25-23(29)19-8-7-9-20(16-19)26-22(28)17-33-24(30)18-10-12-21(13-11-18)34(31,32)27-14-5-3-4-6-15-27/h7-13,16H,2-6,14-15,17H2,1H3,(H,25,29)(H,26,28)
InChIKeyJVMCDUQZBJOQJT-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.80
Rot. Bonds8

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 55398874) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID55398874
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H29N3O6S/c1-2-25-23(29)19-8-7-9-20(16-19)26-22(28)17-33-24(30)18-10-12-21(13-11-18)34(31,32)27-14-5-3-4-6-15-27/h7-13,16H,2-6,14-15,17H2,1H3,(H,25,29)(H,26,28)
InChIKeyJVMCDUQZBJOQJT-UHFFFAOYSA-N
XLogP2.80
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 55398874) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is JVMCDUQZBJOQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-2-25-23(29)19-8-7-9-20(16-19)26-22(28)17-33-24(30)18-10-12-21(13-11-18)34(31,32)27-14-5-3-4-6-15-27/h7-13,16H,2-6,14-15,17H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 487.58 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55398874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).