2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

C21H20N2O5S2 — CID 2420735

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)c3cc4ccccc4o3)nc2c1
InChIInChI=1S/C21H20N2O5S2/c1-3-23(4-2)30(25,26)15-9-10-19-16(12-15)22-21(28-19)29-13-17(24)20-11-14-7-5-6-8-18(14)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeyUEHCRGMNXUJEKR-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 2420735) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID2420735
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)c3cc4ccccc4o3)nc2c1
InChIInChI=1S/C21H20N2O5S2/c1-3-23(4-2)30(25,26)15-9-10-19-16(12-15)22-21(28-19)29-13-17(24)20-11-14-7-5-6-8-18(14)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeyUEHCRGMNXUJEKR-UHFFFAOYSA-N
XLogP4.58
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (CID 2420735) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)c3cc4ccccc4o3)nc2c1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is UEHCRGMNXUJEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-23(4-2)30(25,26)15-9-10-19-16(12-15)22-21(28-19)29-13-17(24)20-11-14-7-5-6-8-18(14)27-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 444.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2420735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).