N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C17H17ClN2O3S2 — CID 20903336

IUPACN-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCCC1Sc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2NC1=O
InChIInChI=1S/C17H17ClN2O3S2/c1-3-15-17(21)19-14-9-12(6-7-16(14)24-15)25(22,23)20-13-8-11(18)5-4-10(13)2/h4-9,15,20H,3H2,1-2H3,(H,19,21)
InChIKeyJNNDCLAZKCNPET-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.27
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 20903336) has the molecular formula C17H17ClN2O3S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID20903336
Molecular FormulaC17H17ClN2O3S2
Molecular Weight396.92 g/mol
Exact Mass396.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCCC1Sc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2NC1=O
InChIInChI=1S/C17H17ClN2O3S2/c1-3-15-17(21)19-14-9-12(6-7-16(14)24-15)25(22,23)20-13-8-11(18)5-4-10(13)2/h4-9,15,20H,3H2,1-2H3,(H,19,21)
InChIKeyJNNDCLAZKCNPET-UHFFFAOYSA-N
XLogP4.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 20903336) is N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is CCC1Sc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2NC1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is JNNDCLAZKCNPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S2/c1-3-15-17(21)19-14-9-12(6-7-16(14)24-15)25(22,23)20-13-8-11(18)5-4-10(13)2/h4-9,15,20H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 396.92 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 20903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).