[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C20H29N3O8S — CID 16534464

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H29N3O8S/c1-29-12-9-21-20(26)22-18(24)14-31-19(25)16-13-15(7-8-17(16)30-2)32(27,28)23-10-5-3-4-6-11-23/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,21,22,24,26)
InChIKeyIWHHPANZFSLZGA-UHFFFAOYSA-N
MW471.53 g/mol
LogP0.89
Rot. Bonds9

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 16534464) has the molecular formula C20H29N3O8S and a molecular weight of 471.53 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID16534464
Molecular FormulaC20H29N3O8S
Molecular Weight471.53 g/mol
Exact Mass471.17
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H29N3O8S/c1-29-12-9-21-20(26)22-18(24)14-31-19(25)16-13-15(7-8-17(16)30-2)32(27,28)23-10-5-3-4-6-11-23/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,21,22,24,26)
InChIKeyIWHHPANZFSLZGA-UHFFFAOYSA-N
XLogP0.89
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533443
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5139843
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599121
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 16534464) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is IWHHPANZFSLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O8S/c1-29-12-9-21-20(26)22-18(24)14-31-19(25)16-13-15(7-8-17(16)30-2)32(27,28)23-10-5-3-4-6-11-23/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,21,22,24,26).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 471.53 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 16534464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).