N-benzyl-4-oxothiochromene-2-sulfonamide

C16H13NO3S2 — CID 139188320

IUPACN-benzyl-4-oxothiochromene-2-sulfonamide
SMILESO=c1cc(S(=O)(=O)NCc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NO3S2/c18-14-10-16(21-15-9-5-4-8-13(14)15)22(19,20)17-11-12-6-2-1-3-7-12/h1-10,17H,11H2
InChIKeyXXJYFFXSGLGVEV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.74
Rot. Bonds4

About N-benzyl-4-oxothiochromene-2-sulfonamide

N-benzyl-4-oxothiochromene-2-sulfonamide (PubChem CID 139188320) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-benzyl-4-oxothiochromene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-oxothiochromene-2-sulfonamide
PubChem CID139188320
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC NameN-benzyl-4-oxothiochromene-2-sulfonamide
SMILESO=c1cc(S(=O)(=O)NCc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NO3S2/c18-14-10-16(21-15-9-5-4-8-13(14)15)22(19,20)17-11-12-6-2-1-3-7-12/h1-10,17H,11H2
InChIKeyXXJYFFXSGLGVEV-UHFFFAOYSA-N
XLogP2.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxothiochromene-2-sulfonamide?
The IUPAC name of N-benzyl-4-oxothiochromene-2-sulfonamide (CID 139188320) is N-benzyl-4-oxothiochromene-2-sulfonamide.
What is the SMILES notation for N-benzyl-4-oxothiochromene-2-sulfonamide?
The canonical SMILES for N-benzyl-4-oxothiochromene-2-sulfonamide is O=c1cc(S(=O)(=O)NCc2ccccc2)sc2ccccc12.
What is the InChIKey of N-benzyl-4-oxothiochromene-2-sulfonamide?
The InChIKey is XXJYFFXSGLGVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c18-14-10-16(21-15-9-5-4-8-13(14)15)22(19,20)17-11-12-6-2-1-3-7-12/h1-10,17H,11H2.
What are the key properties of N-benzyl-4-oxothiochromene-2-sulfonamide?
N-benzyl-4-oxothiochromene-2-sulfonamide has a molecular weight of 331.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxothiochromene-2-sulfonamide is sourced from PubChem (CID 139188320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).