6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide

C17H17NO3S2 — CID 158225984

IUPAC6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C17H17NO3S2/c1-11(2)18-23(20,21)13-7-8-16-12(9-13)10-15(19)14-5-3-4-6-17(14)22-16/h3-9,11,18H,10H2,1-2H3
InChIKeyGDUNYFSKUCUUCL-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.26
Rot. Bonds3

About 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide

6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide (PubChem CID 158225984) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide.

Molecular Properties

Compound Name6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
PubChem CID158225984
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C17H17NO3S2/c1-11(2)18-23(20,21)13-7-8-16-12(9-13)10-15(19)14-5-3-4-6-17(14)22-16/h3-9,11,18H,10H2,1-2H3
InChIKeyGDUNYFSKUCUUCL-UHFFFAOYSA-N
XLogP3.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 159326659
N-propan-2-yl-3,4-dihydro-2H-thiochromene-6-sulfonamide
CID 110760869
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
7-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]-9H-fluorene-2,7-disulfonamide
CID 979641
2-N,7-N-di(butan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 3130331
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
1-methyl-2-oxo-N-(1-phenylethyl)-3H-indole-5-sulfonamide
CID 3163725
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
N-(1-phenylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42913053
1-ethyl-2-oxo-N-propan-2-yl-3,4-dihydroquinoline-6-sulfonamide
CID 119055614

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The IUPAC name of 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide (CID 158225984) is 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide.
What is the SMILES notation for 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The canonical SMILES for 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide is CC(C)NS(=O)(=O)c1ccc2c(c1)CC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The InChIKey is GDUNYFSKUCUUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-11(2)18-23(20,21)13-7-8-16-12(9-13)10-15(19)14-5-3-4-6-17(14)22-16/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide?
6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide has a molecular weight of 347.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide is sourced from PubChem (CID 158225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).