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

C25H26N2O7S — CID 4839115

IUPAC[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H26N2O7S/c1-17-10-11-18(14-23(17)35(31,32)27-12-6-2-3-7-13-27)26-24(29)16-33-25(30)22-15-20(28)19-8-4-5-9-21(19)34-22/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,26,29)
InChIKeyUDTIRKCOTATKOU-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.46
Rot. Bonds6

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

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 4839115) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID4839115
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H26N2O7S/c1-17-10-11-18(14-23(17)35(31,32)27-12-6-2-3-7-13-27)26-24(29)16-33-25(30)22-15-20(28)19-8-4-5-9-21(19)34-22/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,26,29)
InChIKeyUDTIRKCOTATKOU-UHFFFAOYSA-N
XLogP3.46
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
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[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997816
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
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[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
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3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
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N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 4839115) is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is UDTIRKCOTATKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-17-10-11-18(14-23(17)35(31,32)27-12-6-2-3-7-13-27)26-24(29)16-33-25(30)22-15-20(28)19-8-4-5-9-21(19)34-22/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,26,29).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 3.46, 6 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)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 4839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).