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

C17H11ClF3N3O4S — CID 27404503

IUPACN-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClF3N3O4S/c18-10-3-2-9(6-12(10)24(27)28)22-15(25)7-14-16(26)23-11-5-8(17(19,20)21)1-4-13(11)29-14/h1-6,14H,7H2,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIVWQPRDMIXCHPL-CQSZACIVSA-N
MW445.81 g/mol
LogP4.71
Rot. Bonds4

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

N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 27404503) has the molecular formula C17H11ClF3N3O4S and a molecular weight of 445.81 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID27404503
Molecular FormulaC17H11ClF3N3O4S
Molecular Weight445.81 g/mol
Exact Mass445.01
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClF3N3O4S/c18-10-3-2-9(6-12(10)24(27)28)22-15(25)7-14-16(26)23-11-5-8(17(19,20)21)1-4-13(11)29-14/h1-6,14H,7H2,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIVWQPRDMIXCHPL-CQSZACIVSA-N
XLogP4.71
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 7116072
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
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
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
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
[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
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9212667
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 27404503) is N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is IVWQPRDMIXCHPL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H11ClF3N3O4S/c18-10-3-2-9(6-12(10)24(27)28)22-15(25)7-14-16(26)23-11-5-8(17(19,20)21)1-4-13(11)29-14/h1-6,14H,7H2,(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 445.81 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 27404503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).