[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C22H27N3O6S — CID 5213071

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O6S/c1-2-30-21-19(11-8-12-23-21)22(27)31-16-20(26)24-17-9-7-10-18(15-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyJXLFETCPZVCDDE-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.84
Rot. Bonds8

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 5213071) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID5213071
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O6S/c1-2-30-21-19(11-8-12-23-21)22(27)31-16-20(26)24-17-9-7-10-18(15-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyJXLFETCPZVCDDE-UHFFFAOYSA-N
XLogP2.84
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 5213071) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is JXLFETCPZVCDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-2-30-21-19(11-8-12-23-21)22(27)31-16-20(26)24-17-9-7-10-18(15-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 5213071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).