[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate

C20H24N2O6S — CID 26984401

IUPAC[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccoc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O6S/c1-15-6-7-17(21-19(23)14-28-20(24)16-8-11-27-13-16)12-18(15)29(25,26)22-9-4-2-3-5-10-22/h6-8,11-13H,2-5,9-10,14H2,1H3,(H,21,23)
InChIKeyCECQSRUZFDCZOD-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.95
Rot. Bonds6

About [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate (PubChem CID 26984401) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
PubChem CID26984401
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccoc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O6S/c1-15-6-7-17(21-19(23)14-28-20(24)16-8-11-27-13-16)12-18(15)29(25,26)22-9-4-2-3-5-10-22/h6-8,11-13H,2-5,9-10,14H2,1H3,(H,21,23)
InChIKeyCECQSRUZFDCZOD-UHFFFAOYSA-N
XLogP2.95
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
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[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997816
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
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[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
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3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
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[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate (CID 26984401) is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccoc2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate?
The InChIKey is CECQSRUZFDCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-15-6-7-17(21-19(23)14-28-20(24)16-8-11-27-13-16)12-18(15)29(25,26)22-9-4-2-3-5-10-22/h6-8,11-13H,2-5,9-10,14H2,1H3,(H,21,23).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate?
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate is sourced from PubChem (CID 26984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).