N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

C19H19ClN2O4S2 — CID 20923253

IUPACN-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-9-13-4-2-3-5-15(13)20)11-28(25,26)14-6-7-17-16(8-14)22-18(23)10-27-17/h2-8,12H,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyCDZHDRCHMIIJEO-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.11
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 20923253) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID20923253
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-9-13-4-2-3-5-15(13)20)11-28(25,26)14-6-7-17-16(8-14)22-18(23)10-27-17/h2-8,12H,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyCDZHDRCHMIIJEO-UHFFFAOYSA-N
XLogP3.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 20923253) is N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is CDZHDRCHMIIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-9-13-4-2-3-5-15(13)20)11-28(25,26)14-6-7-17-16(8-14)22-18(23)10-27-17/h2-8,12H,9-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 438.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20923253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).