N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C22H21F3N2O4S2 — CID 46468707

IUPACN-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C22H21F3N2O4S2/c23-22(24,25)13-8-9-18-17(10-13)27-21(29)19(32-18)12-20(28)26-14-4-3-7-16(11-14)33(30,31)15-5-1-2-6-15/h3-4,7-11,15,19H,1-2,5-6,12H2,(H,26,28)(H,27,29)
InChIKeyRPRZBMPBWPKBFH-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.86
Rot. Bonds5

About N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 46468707) has the molecular formula C22H21F3N2O4S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID46468707
Molecular FormulaC22H21F3N2O4S2
Molecular Weight498.55 g/mol
Exact Mass498.09
IUPAC NameN-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C22H21F3N2O4S2/c23-22(24,25)13-8-9-18-17(10-13)27-21(29)19(32-18)12-20(28)26-14-4-3-7-16(11-14)33(30,31)15-5-1-2-6-15/h3-4,7-11,15,19H,1-2,5-6,12H2,(H,26,28)(H,27,29)
InChIKeyRPRZBMPBWPKBFH-UHFFFAOYSA-N
XLogP4.86
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46585005
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 46468707) is N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is RPRZBMPBWPKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S2/c23-22(24,25)13-8-9-18-17(10-13)27-21(29)19(32-18)12-20(28)26-14-4-3-7-16(11-14)33(30,31)15-5-1-2-6-15/h3-4,7-11,15,19H,1-2,5-6,12H2,(H,26,28)(H,27,29).
What are the key properties of N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 46468707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).