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

C18H19ClN2O3S2 — CID 22549929

IUPAC4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H19ClN2O3S2/c1-13(22)21-10-11-25-18-7-6-16(12-17(18)21)26(23,24)20-9-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3
InChIKeyHFBSWMIYZUBOSP-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.32
Rot. Bonds5

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

4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549929) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549929
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H19ClN2O3S2/c1-13(22)21-10-11-25-18-7-6-16(12-17(18)21)26(23,24)20-9-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3
InChIKeyHFBSWMIYZUBOSP-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126459722
4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549966
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083707
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
1-acetyl-N-[2-(4-aminophenyl)ethyl]-3,4-dihydro-2H-quinoline-7-sulfonamide;hydrochloride
CID 120715780
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549929) is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is HFBSWMIYZUBOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-13(22)21-10-11-25-18-7-6-16(12-17(18)21)26(23,24)20-9-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3.
What are the key properties of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 410.95 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).