4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C19H22N2O3S2 — CID 22549953

IUPAC4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C19H22N2O3S2/c1-4-21(16-7-5-6-14(2)12-16)26(23,24)17-8-9-19-18(13-17)20(15(3)22)10-11-25-19/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyZPBRQCLRFGQASW-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.67
Rot. Bonds4

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

4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549953) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549953
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C19H22N2O3S2/c1-4-21(16-7-5-6-14(2)12-16)26(23,24)17-8-9-19-18(13-17)20(15(3)22)10-11-25-19/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyZPBRQCLRFGQASW-UHFFFAOYSA-N
XLogP3.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549953) is 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2.
What is the InChIKey of 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is ZPBRQCLRFGQASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-4-21(16-7-5-6-14(2)12-16)26(23,24)17-8-9-19-18(13-17)20(15(3)22)10-11-25-19/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).