N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H14ClF3N4O3S2 — CID 51354879

IUPACN-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1
InChIInChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-6-5-12(8-18(16)33-20)13-7-17(19(22)26-10-13)29-34(31,32)15-4-2-3-14(9-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
InChIKeyLCGRAUSKPSGLOT-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.79
Rot. Bonds5

About N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354879) has the molecular formula C21H14ClF3N4O3S2 and a molecular weight of 526.95 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354879
Molecular FormulaC21H14ClF3N4O3S2
Molecular Weight526.95 g/mol
Exact Mass526.01
IUPAC NameN-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1
InChIInChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-6-5-12(8-18(16)33-20)13-7-17(19(22)26-10-13)29-34(31,32)15-4-2-3-14(9-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
InChIKeyLCGRAUSKPSGLOT-UHFFFAOYSA-N
XLogP5.79
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354879) is N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1.
What is the InChIKey of N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is LCGRAUSKPSGLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-6-5-12(8-18(16)33-20)13-7-17(19(22)26-10-13)29-34(31,32)15-4-2-3-14(9-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30).
What are the key properties of N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 526.95 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).