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

C19H19ClN2O4S2 — CID 22551830

IUPACN-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-12-19(24)22-16-10-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-11-13-2-4-14(20)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyLIRJVZHYBJVAIF-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.25
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 22551830) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID22551830
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-12-19(24)22-16-10-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-11-13-2-4-14(20)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyLIRJVZHYBJVAIF-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 22551830) is N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2NC1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is LIRJVZHYBJVAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-12-19(24)22-16-10-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-11-13-2-4-14(20)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 438.96 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).