[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C22H32N2O6S — CID 42899177

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H32N2O6S/c1-16(21(25)23-18-9-5-6-10-18)30-22(26)17-11-12-19(29-2)20(15-17)31(27,28)24-13-7-3-4-8-14-24/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,23,25)
InChIKeyUFVWUZFORZOQIP-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.86
Rot. Bonds7

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 42899177) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID42899177
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H32N2O6S/c1-16(21(25)23-18-9-5-6-10-18)30-22(26)17-11-12-19(29-2)20(15-17)31(27,28)24-13-7-3-4-8-14-24/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,23,25)
InChIKeyUFVWUZFORZOQIP-UHFFFAOYSA-N
XLogP2.86
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648957
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 42901625
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722389
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 42899177) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is UFVWUZFORZOQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-16(21(25)23-18-9-5-6-10-18)30-22(26)17-11-12-19(29-2)20(15-17)31(27,28)24-13-7-3-4-8-14-24/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,23,25).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 452.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 42899177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).