4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C18H19FN2O3S2 — CID 22550700

IUPAC4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C18H19FN2O3S2/c1-12-11-21(13(2)22)17-9-16(7-8-18(17)25-12)26(23,24)20-10-14-3-5-15(19)6-4-14/h3-9,12,20H,10-11H2,1-2H3
InChIKeySHMYWEZLVDOCQW-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.15
Rot. Bonds4

About 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550700) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22550700
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C18H19FN2O3S2/c1-12-11-21(13(2)22)17-9-16(7-8-18(17)25-12)26(23,24)20-10-14-3-5-15(19)6-4-14/h3-9,12,20H,10-11H2,1-2H3
InChIKeySHMYWEZLVDOCQW-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22550700) is 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is SHMYWEZLVDOCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-12-11-21(13(2)22)17-9-16(7-8-18(17)25-12)26(23,24)20-10-14-3-5-15(19)6-4-14/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 394.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).