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

C18H16ClFN2O4S2 — CID 22551805

IUPACN-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(Cl)c3)cc2NC1=O
InChIInChI=1S/C18H16ClFN2O4S2/c1-10-18(24)22-15-9-12(3-5-16(15)27-10)28(25,26)7-6-17(23)21-11-2-4-14(20)13(19)8-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyIPWMSUDSAVVFDI-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.71
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 22551805) has the molecular formula C18H16ClFN2O4S2 and a molecular weight of 442.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID22551805
Molecular FormulaC18H16ClFN2O4S2
Molecular Weight442.92 g/mol
Exact Mass442.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(Cl)c3)cc2NC1=O
InChIInChI=1S/C18H16ClFN2O4S2/c1-10-18(24)22-15-9-12(3-5-16(15)27-10)28(25,26)7-6-17(23)21-11-2-4-14(20)13(19)8-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyIPWMSUDSAVVFDI-UHFFFAOYSA-N
XLogP3.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459270
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155899626
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 22551805) is N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(Cl)c3)cc2NC1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is IPWMSUDSAVVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S2/c1-10-18(24)22-15-9-12(3-5-16(15)27-10)28(25,26)7-6-17(23)21-11-2-4-14(20)13(19)8-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 442.92 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).