3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide

C20H17N3O4S2 — CID 16615876

IUPAC3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(SCc4cccnc4)cc3)cc2N1
InChIInChI=1S/C20H17N3O4S2/c24-20-12-27-19-8-7-17(10-18(19)22-20)29(25,26)23-15-3-5-16(6-4-15)28-13-14-2-1-9-21-11-14/h1-11,23H,12-13H2,(H,22,24)
InChIKeyUOUSJFXDLHEWBE-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.51
Rot. Bonds6

About 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16615876) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16615876
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(SCc4cccnc4)cc3)cc2N1
InChIInChI=1S/C20H17N3O4S2/c24-20-12-27-19-8-7-17(10-18(19)22-20)29(25,26)23-15-3-5-16(6-4-15)28-13-14-2-1-9-21-11-14/h1-11,23H,12-13H2,(H,22,24)
InChIKeyUOUSJFXDLHEWBE-UHFFFAOYSA-N
XLogP3.51
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]naphthalene-2-sulfonamide
CID 16579664
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615812
3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 167959495
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide (CID 16615876) is 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccc(SCc4cccnc4)cc3)cc2N1.
What is the InChIKey of 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is UOUSJFXDLHEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c24-20-12-27-19-8-7-17(10-18(19)22-20)29(25,26)23-15-3-5-16(6-4-15)28-13-14-2-1-9-21-11-14/h1-11,23H,12-13H2,(H,22,24).
What are the key properties of 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 427.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16615876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).