4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C24H29N3O6S2 — CID 18540340

IUPAC4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc12
InChIInChI=1S/C24H29N3O6S2/c1-5-26(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)33-20(17)13-15)35(31,32)27-11-12-34-24(3,4)21(27)22(28)29/h7-10,13-14,21H,5-6,11-12H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyAXRXZZMOPMTDQF-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.43
Rot. Bonds6

About 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 18540340) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID18540340
Molecular FormulaC24H29N3O6S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Name4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc12
InChIInChI=1S/C24H29N3O6S2/c1-5-26(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)33-20(17)13-15)35(31,32)27-11-12-34-24(3,4)21(27)22(28)29/h7-10,13-14,21H,5-6,11-12H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyAXRXZZMOPMTDQF-UHFFFAOYSA-N
XLogP4.43
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 18540340) is 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is CCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc12.
What is the InChIKey of 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is AXRXZZMOPMTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-5-26(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)33-20(17)13-15)35(31,32)27-11-12-34-24(3,4)21(27)22(28)29/h7-10,13-14,21H,5-6,11-12H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 18540340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).