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

C20H29N3O7S — CID 5115702

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H29N3O7S/c1-4-21-20(26)22-18(24)14(2)30-19(25)16-13-15(9-10-17(16)29-3)31(27,28)23-11-7-5-6-8-12-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyJEMMGGSTUSIJIC-UHFFFAOYSA-N
MW455.53 g/mol
LogP1.65
Rot. Bonds7

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 5115702) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID5115702
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H29N3O7S/c1-4-21-20(26)22-18(24)14(2)30-19(25)16-13-15(9-10-17(16)29-3)31(27,28)23-11-7-5-6-8-12-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyJEMMGGSTUSIJIC-UHFFFAOYSA-N
XLogP1.65
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 5115702) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is JEMMGGSTUSIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-4-21-20(26)22-18(24)14(2)30-19(25)16-13-15(9-10-17(16)29-3)31(27,28)23-11-7-5-6-8-12-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 455.53 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 5115702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).