[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C23H34N2O6S — CID 42901625

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)NC1CCCCC1
InChIInChI=1S/C23H34N2O6S/c1-17(22(26)24-18-10-6-5-7-11-18)31-23(27)20-16-19(12-13-21(20)30-2)32(28,29)25-14-8-3-4-9-15-25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,24,26)
InChIKeyXZJXVNWCSLJZNR-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.25
Rot. Bonds7

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 42901625) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID42901625
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)NC1CCCCC1
InChIInChI=1S/C23H34N2O6S/c1-17(22(26)24-18-10-6-5-7-11-18)31-23(27)20-16-19(12-13-21(20)30-2)32(28,29)25-14-8-3-4-9-15-25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,24,26)
InChIKeyXZJXVNWCSLJZNR-UHFFFAOYSA-N
XLogP3.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 18078225
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318389
N-cycloheptyl-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591241
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 42901625) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is XZJXVNWCSLJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-17(22(26)24-18-10-6-5-7-11-18)31-23(27)20-16-19(12-13-21(20)30-2)32(28,29)25-14-8-3-4-9-15-25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,24,26).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 466.60 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 42901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).