4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C17H18N2O3S2 — CID 22549982

IUPAC4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIInChI=1S/C17H18N2O3S2/c1-13(20)19-9-10-23-17-8-7-15(11-16(17)19)24(21,22)18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyVSSUBDRTOFYIAJ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.62
Rot. Bonds4

About 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549982) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549982
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIInChI=1S/C17H18N2O3S2/c1-13(20)19-9-10-23-17-8-7-15(11-16(17)19)24(21,22)18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyVSSUBDRTOFYIAJ-UHFFFAOYSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549982) is 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccccc3)cc21.
What is the InChIKey of 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is VSSUBDRTOFYIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-13(20)19-9-10-23-17-8-7-15(11-16(17)19)24(21,22)18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 362.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).