N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H13Cl3FN3O4S — CID 1192094

IUPACN-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13Cl3FN3O4S/c18-17(19,20)16(22-11-7-5-10(21)6-8-11)23-14(25)9-24-15(26)12-3-1-2-4-13(12)29(24,27)28/h1-8,16,22H,9H2,(H,23,25)/t16-/m1/s1
InChIKeyRQWRHDJHRDUILX-MRXNPFEDSA-N
MW480.73 g/mol
LogP2.89
Rot. Bonds5

About N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1192094) has the molecular formula C17H13Cl3FN3O4S and a molecular weight of 480.73 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1192094
Molecular FormulaC17H13Cl3FN3O4S
Molecular Weight480.73 g/mol
Exact Mass478.97
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13Cl3FN3O4S/c18-17(19,20)16(22-11-7-5-10(21)6-8-11)23-14(25)9-24-15(26)12-3-1-2-4-13(12)29(24,27)28/h1-8,16,22H,9H2,(H,23,25)/t16-/m1/s1
InChIKeyRQWRHDJHRDUILX-MRXNPFEDSA-N
XLogP2.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192099
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192101
N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4635045
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 46828966
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-(tert-butylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2092208
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1192094) is N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is RQWRHDJHRDUILX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13Cl3FN3O4S/c18-17(19,20)16(22-11-7-5-10(21)6-8-11)23-14(25)9-24-15(26)12-3-1-2-4-13(12)29(24,27)28/h1-8,16,22H,9H2,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 480.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1192094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).