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

C18H17FN2O4S2 — CID 22551819

IUPACN-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H17FN2O4S2/c1-11-18(23)21-15-10-14(6-7-16(15)26-11)27(24,25)9-8-17(22)20-13-4-2-12(19)3-5-13/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyYSJHFIBVCDEDCW-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.06
Rot. Bonds5

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

N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 22551819) has the molecular formula C18H17FN2O4S2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID22551819
Molecular FormulaC18H17FN2O4S2
Molecular Weight408.48 g/mol
Exact Mass408.06
IUPAC NameN-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H17FN2O4S2/c1-11-18(23)21-15-10-14(6-7-16(15)26-11)27(24,25)9-8-17(22)20-13-4-2-12(19)3-5-13/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyYSJHFIBVCDEDCW-UHFFFAOYSA-N
XLogP3.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
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
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 22551819) is N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is YSJHFIBVCDEDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S2/c1-11-18(23)21-15-10-14(6-7-16(15)26-11)27(24,25)9-8-17(22)20-13-4-2-12(19)3-5-13/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 408.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).