6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide

C19H15N3O3S2 — CID 159326659

IUPAC6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCc3cncnc3)ccc2Sc2ccccc21
InChIInChI=1S/C19H15N3O3S2/c23-17-8-14-7-15(27(24,25)22-11-13-9-20-12-21-10-13)5-6-18(14)26-19-4-2-1-3-16(17)19/h1-7,9-10,12,22H,8,11H2
InChIKeyLELGZOCZXIOIOB-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.85
Rot. Bonds4

About 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide

6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide (PubChem CID 159326659) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide.

Molecular Properties

Compound Name6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide
PubChem CID159326659
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCc3cncnc3)ccc2Sc2ccccc21
InChIInChI=1S/C19H15N3O3S2/c23-17-8-14-7-15(27(24,25)22-11-13-9-20-12-21-10-13)5-6-18(14)26-19-4-2-1-3-16(17)19/h1-7,9-10,12,22H,8,11H2
InChIKeyLELGZOCZXIOIOB-UHFFFAOYSA-N
XLogP2.85
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 158225984
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N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
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2,2-dimethyl-N-(pyridin-3-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
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CID 45106730
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 35764559
1-acetyl-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 3640433
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
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2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The IUPAC name of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide (CID 159326659) is 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide.
What is the SMILES notation for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The canonical SMILES for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide is O=C1Cc2cc(S(=O)(=O)NCc3cncnc3)ccc2Sc2ccccc21.
What is the InChIKey of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide?
The InChIKey is LELGZOCZXIOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c23-17-8-14-7-15(27(24,25)22-11-13-9-20-12-21-10-13)5-6-18(14)26-19-4-2-1-3-16(17)19/h1-7,9-10,12,22H,8,11H2.
What are the key properties of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide?
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide has a molecular weight of 397.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide is sourced from PubChem (CID 159326659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).