5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide

C17H20N2O4S2 — CID 40889490

IUPAC5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)s1
InChIInChI=1S/C17H20N2O4S2/c1-3-13-6-8-16(24-13)25(21,22)18-12-5-7-15-14(11-12)17(20)19(4-2)9-10-23-15/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyZESKQBFYPWUKFA-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.97
Rot. Bonds5

About 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide

5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 40889490) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide
PubChem CID40889490
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)s1
InChIInChI=1S/C17H20N2O4S2/c1-3-13-6-8-16(24-13)25(21,22)18-12-5-7-15-14(11-12)17(20)19(4-2)9-10-23-15/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyZESKQBFYPWUKFA-UHFFFAOYSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide (CID 40889490) is 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)s1.
What is the InChIKey of 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is ZESKQBFYPWUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-13-6-8-16(24-13)25(21,22)18-12-5-7-15-14(11-12)17(20)19(4-2)9-10-23-15/h5-8,11,18H,3-4,9-10H2,1-2H3.
What are the key properties of 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide?
5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 40889490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).