[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C28H40N2O6S — CID 16509204

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C28H40N2O6S/c1-19(28-15-20-11-21(16-28)13-22(12-20)17-28)29-26(31)18-36-27(32)23-7-8-24(35-2)25(14-23)37(33,34)30-9-5-3-4-6-10-30/h7-8,14,19-22H,3-6,9-13,15-18H2,1-2H3,(H,29,31)
InChIKeyPPAVKCBIQKFNMB-UHFFFAOYSA-N
MW532.70 g/mol
LogP4.14
Rot. Bonds8

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509204) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509204
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C28H40N2O6S/c1-19(28-15-20-11-21(16-28)13-22(12-20)17-28)29-26(31)18-36-27(32)23-7-8-24(35-2)25(14-23)37(33,34)30-9-5-3-4-6-10-30/h7-8,14,19-22H,3-6,9-13,15-18H2,1-2H3,(H,29,31)
InChIKeyPPAVKCBIQKFNMB-UHFFFAOYSA-N
XLogP4.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 51873180
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 43023211
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509204) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is PPAVKCBIQKFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-19(28-15-20-11-21(16-28)13-22(12-20)17-28)29-26(31)18-36-27(32)23-7-8-24(35-2)25(14-23)37(33,34)30-9-5-3-4-6-10-30/h7-8,14,19-22H,3-6,9-13,15-18H2,1-2H3,(H,29,31).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 532.70 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).